1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide

C21H41N5O — CID 111608860

IUPAC1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCCCC1CCCC1
InChIInChI=1S/C21H41N5O/c1-2-23-21(24-13-6-5-11-18-9-3-4-10-18)25-14-8-16-26-15-7-12-19(17-26)20(22)27/h18-19H,2-17H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyWQXOILYSUITAOK-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.49
Rot. Bonds11

About 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide

1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide (PubChem CID 111608860) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
PubChem CID111608860
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC Name1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCCCC1CCCC1
InChIInChI=1S/C21H41N5O/c1-2-23-21(24-13-6-5-11-18-9-3-4-10-18)25-14-8-16-26-15-7-12-19(17-26)20(22)27/h18-19H,2-17H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyWQXOILYSUITAOK-UHFFFAOYSA-N
XLogP2.49
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370658
1-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110957961
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111717919
1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111699719
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
1-[3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111395521
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318
1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111871637

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide (CID 111608860) is 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCCCC1CCCC1.
What is the InChIKey of 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
The InChIKey is WQXOILYSUITAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O/c1-2-23-21(24-13-6-5-11-18-9-3-4-10-18)25-14-8-16-26-15-7-12-19(17-26)20(22)27/h18-19H,2-17H2,1H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide has a molecular weight of 379.59 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111608860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).