N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

C26H40N2O — CID 142519882

IUPACN-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1(C)CC2CC(C)(C(=O)NC3CCC(CN)CC3)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C26H40N2O/c1-24(2)13-20-14-25(3,23(29)28-22-11-9-19(16-27)10-12-22)18-26(15-20,17-24)21-7-5-4-6-8-21/h4-8,19-20,22H,9-18,27H2,1-3H3,(H,28,29)
InChIKeyDFWOQWHMVFFAFA-UHFFFAOYSA-N
MW396.62 g/mol
LogP5.18
Rot. Bonds4

About N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 142519882) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID142519882
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1(C)CC2CC(C)(C(=O)NC3CCC(CN)CC3)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C26H40N2O/c1-24(2)13-20-14-25(3,23(29)28-22-11-9-19(16-27)10-12-22)18-26(15-20,17-24)21-7-5-4-6-8-21/h4-8,19-20,22H,9-18,27H2,1-3H3,(H,28,29)
InChIKeyDFWOQWHMVFFAFA-UHFFFAOYSA-N
XLogP5.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (CID 142519882) is N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is CC1(C)CC2CC(C)(C(=O)NC3CCC(CN)CC3)CC(c3ccccc3)(C2)C1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is DFWOQWHMVFFAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-24(2)13-20-14-25(3,23(29)28-22-11-9-19(16-27)10-12-22)18-26(15-20,17-24)21-7-5-4-6-8-21/h4-8,19-20,22H,9-18,27H2,1-3H3,(H,28,29).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 396.62 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 142519882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).