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

C28H38N2O — CID 175627195

IUPACN-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CC2CC2)C3)CC1
InChIInChI=1S/C28H38N2O/c29-17-20-8-10-24(11-9-20)30-26(31)28-15-21-13-27(18-28,23-4-2-1-3-5-23)14-22(16-28)25(21)12-19-6-7-19/h1-5,12,19-22,24H,6-11,13-18,29H2,(H,30,31)/b25-12-
InChIKeyQQYTVJZLMVBXLH-ROTLSHHCSA-N
MW418.63 g/mol
LogP5.10
Rot. Bonds5

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

N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide (PubChem CID 175627195) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
PubChem CID175627195
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CC2CC2)C3)CC1
InChIInChI=1S/C28H38N2O/c29-17-20-8-10-24(11-9-20)30-26(31)28-15-21-13-27(18-28,23-4-2-1-3-5-23)14-22(16-28)25(21)12-19-6-7-19/h1-5,12,19-22,24H,6-11,13-18,29H2,(H,30,31)/b25-12-
InChIKeyQQYTVJZLMVBXLH-ROTLSHHCSA-N
XLogP5.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide
CID 162525365
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
CID 175630052
N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
CID 175633191
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519882
N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
CID 162525661
N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 162525728
N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide
CID 175626949
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide (CID 175627195) is N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide is NCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CC2CC2)C3)CC1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide?
The InChIKey is QQYTVJZLMVBXLH-ROTLSHHCSA-N. The full InChI is InChI=1S/C28H38N2O/c29-17-20-8-10-24(11-9-20)30-26(31)28-15-21-13-27(18-28,23-4-2-1-3-5-23)14-22(16-28)25(21)12-19-6-7-19/h1-5,12,19-22,24H,6-11,13-18,29H2,(H,30,31)/b25-12-.
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide?
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide has a molecular weight of 418.63 g/mol, XLogP of 5.10, 5 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-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 175627195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).