N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide

C31H40N2O — CID 162525714

IUPACN-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4Cc2ccccc2)C3)CC1
InChIInChI=1S/C31H40N2O/c32-20-23-11-13-27(14-12-23)33-29(34)31-18-24-16-30(21-31,26-9-5-2-6-10-26)17-25(19-31)28(24)15-22-7-3-1-4-8-22/h1-10,23-25,27-28H,11-21,32H2,(H,33,34)
InChIKeyYBVJCELQQHSKMS-UHFFFAOYSA-N
MW456.67 g/mol
LogP5.63
Rot. Bonds6

About N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide

N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide (PubChem CID 162525714) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
PubChem CID162525714
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4Cc2ccccc2)C3)CC1
InChIInChI=1S/C31H40N2O/c32-20-23-11-13-27(14-12-23)33-29(34)31-18-24-16-30(21-31,26-9-5-2-6-10-26)17-25(19-31)28(24)15-22-7-3-1-4-8-22/h1-10,23-25,27-28H,11-21,32H2,(H,33,34)
InChIKeyYBVJCELQQHSKMS-UHFFFAOYSA-N
XLogP5.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.63
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]-6-benzyl-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide (CID 162525714) is N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide is NCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4Cc2ccccc2)C3)CC1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide?
The InChIKey is YBVJCELQQHSKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O/c32-20-23-11-13-27(14-12-23)33-29(34)31-18-24-16-30(21-31,26-9-5-2-6-10-26)17-25(19-31)28(24)15-22-7-3-1-4-8-22/h1-10,23-25,27-28H,11-21,32H2,(H,33,34).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide?
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide has a molecular weight of 456.67 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 162525714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).