azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one

C57H133N13O2 — CID 158059412

IUPACazepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one
SMILESC1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCCN1.C1COCCN1.CCCCNCCCC.CCCNCCC.CCNCC.CN.CN1CCNCC1.O=C1CCCN1
InChIInChI=1S/C8H19N.C6H13N.C6H15N.C6H12.C5H12N2.C5H11N.C4H10N2.C4H9NO.C4H7NO.C4H9N.C4H11N.CH5N/c1-3-5-7-9-8-6-4-2;1-2-4-6-7-5-3-1;1-3-5-7-6-4-2;1-2-4-6-5-3-1;1-7-4-2-6-3-5-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-2-4-5-3-1;1-3-5-4-2;1-2/h9H,3-8H2,1-2H3;7H,1-6H2;7H,3-6H2,1-2H3;1-6H2;6H,2-5H2,1H3;6H,1-5H2;5-6H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;5H,3-4H2,1-2H3;2H2,1H3
InChIKeyFKLVYFKARJDHNX-UHFFFAOYSA-N
MW1032.78 g/mol
LogP6.59
Rot. Bonds12

About azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one

azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one (PubChem CID 158059412) has the molecular formula C57H133N13O2 and a molecular weight of 1032.78 g/mol. Its IUPAC name is azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one.

Molecular Properties

Compound Nameazepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one
PubChem CID158059412
Molecular FormulaC57H133N13O2
Molecular Weight1032.78 g/mol
Exact Mass1032.07
IUPAC Nameazepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one
SMILESC1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCCN1.C1COCCN1.CCCCNCCCC.CCCNCCC.CCNCC.CN.CN1CCNCC1.O=C1CCCN1
InChIInChI=1S/C8H19N.C6H13N.C6H15N.C6H12.C5H12N2.C5H11N.C4H10N2.C4H9NO.C4H7NO.C4H9N.C4H11N.CH5N/c1-3-5-7-9-8-6-4-2;1-2-4-6-7-5-3-1;1-3-5-7-6-4-2;1-2-4-6-5-3-1;1-7-4-2-6-3-5-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-2-4-5-3-1;1-3-5-4-2;1-2/h9H,3-8H2,1-2H3;7H,1-6H2;7H,3-6H2,1-2H3;1-6H2;6H,2-5H2,1H3;6H,1-5H2;5-6H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;5H,3-4H2,1-2H3;2H2,1H3
InChIKeyFKLVYFKARJDHNX-UHFFFAOYSA-N
XLogP6.59
TPSA187.89 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001032.78
LogP ≤ 56.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethylethanamine;ethanamine;N-ethyl-2-methoxy-N-methylethanamine;1-ethyl-4-methylpiperazine;4-ethylmorpholine;1-(4-ethylpiperazin-1-yl)ethanone;1-ethylpiperidine;1-ethylpyrrolidine;N'-ethyl-N,N,N'-trimethylethane-1,2-diamine;2-methoxy-N,N-dimethylethanamine;1-(2-methoxyethyl)-4-methylpiperazine;4-(2-methoxyethyl)morpholine;1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone;1-(2-methoxyethyl)piperidine;1-(2-methoxyethyl)pyrrolidine;N-methylethanamine
CID 159984583
N,N-diethylethanamine;N,N-diethyl-2-methoxyethanamine;1,4-diethylpiperazine;ethanamine;2-ethoxy-N,N-diethylethanamine;N-ethylethanamine;1-ethyl-4-(2-methoxyethyl)piperazine;4-ethylmorpholine;1-(4-ethylpiperazin-1-yl)propan-1-one;1-ethylpiperidine;1-ethylpyrrolidine;4-(2-methoxyethyl)morpholine;1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one;1-(2-methoxyethyl)piperidine;1-(2-methoxyethyl)pyrrolidine;N,N,N',N'-tetraethylethane-1,2-diamine
CID 160091361
azepane;N-butylbutan-1-amine;ethane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one
CID 161745071

Frequently Asked Questions

What is the IUPAC name of azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one?
The IUPAC name of azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one (CID 158059412) is azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one.
What is the SMILES notation for azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one?
The canonical SMILES for azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one is C1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCCN1.C1COCCN1.CCCCNCCCC.CCCNCCC.CCNCC.CN.CN1CCNCC1.O=C1CCCN1.
What is the InChIKey of azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one?
The InChIKey is FKLVYFKARJDHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C6H13N.C6H15N.C6H12.C5H12N2.C5H11N.C4H10N2.C4H9NO.C4H7NO.C4H9N.C4H11N.CH5N/c1-3-5-7-9-8-6-4-2;1-2-4-6-7-5-3-1;1-3-5-7-6-4-2;1-2-4-6-5-3-1;1-7-4-2-6-3-5-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-2-4-5-3-1;1-3-5-4-2;1-2/h9H,3-8H2,1-2H3;7H,1-6H2;7H,3-6H2,1-2H3;1-6H2;6H,2-5H2,1H3;6H,1-5H2;5-6H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;5H,3-4H2,1-2H3;2H2,1H3.
What are the key properties of azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one?
azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one has a molecular weight of 1032.78 g/mol, XLogP of 6.59, 12 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;N-butylbutan-1-amine;cyclohexane;N-ethylethanamine;methanamine;1-methylpiperazine;morpholine;piperazine;piperidine;N-propylpropan-1-amine;pyrrolidine;pyrrolidin-2-one is sourced from PubChem (CID 158059412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).