methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C17H34N2O2 — CID 79627274

IUPACmethyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCCCN(CC)C1CCCC(NC(C)C)(C(=O)OC)C1
InChIInChI=1S/C17H34N2O2/c1-6-8-12-19(7-2)15-10-9-11-17(13-15,16(20)21-5)18-14(3)4/h14-15,18H,6-13H2,1-5H3
InChIKeyJUQNABKXNFDEDZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP2.96
Rot. Bonds8

About methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate

methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 79627274) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID79627274
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Namemethyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCCCN(CC)C1CCCC(NC(C)C)(C(=O)OC)C1
InChIInChI=1S/C17H34N2O2/c1-6-8-12-19(7-2)15-10-9-11-17(13-15,16(20)21-5)18-14(3)4/h14-15,18H,6-13H2,1-5H3
InChIKeyJUQNABKXNFDEDZ-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649533
methyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79635983
methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79637045
methyl 3-[methyl(propyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649647
3-[butyl(ethyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxamide
CID 79636571
3-[ethyl(propyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654965
methyl 3-[cyclobutylmethyl(ethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 107401088
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
methyl 3-pentoxy-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79648776
methyl 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 81062382
3-[ethyl(propyl)amino]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79636451
3-[2-ethoxyethyl(ethyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79650786

Frequently Asked Questions

What is the IUPAC name of methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 79627274) is methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate is CCCCN(CC)C1CCCC(NC(C)C)(C(=O)OC)C1.
What is the InChIKey of methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is JUQNABKXNFDEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-6-8-12-19(7-2)15-10-9-11-17(13-15,16(20)21-5)18-14(3)4/h14-15,18H,6-13H2,1-5H3.
What are the key properties of methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 298.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79627274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).