N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide

C28H38N4O4 — CID 31510549

IUPACN-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide
SMILESCOc1cc(OC)cc([C@H](NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2nccn2C)c1
InChIInChI=1S/C28H38N4O4/c1-32-8-7-29-26(32)25(21-12-22(35-2)14-23(13-21)36-3)31-24(33)5-4-6-30-27(34)28-15-18-9-19(16-28)11-20(10-18)17-28/h7-8,12-14,18-20,25H,4-6,9-11,15-17H2,1-3H3,(H,30,34)(H,31,33)/t18?,19?,20?,25-,28?/m0/s1
InChIKeyRTFSXOLISHVCPJ-CZILXDHESA-N
MW494.64 g/mol
LogP3.76
Rot. Bonds10

About N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide

N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 31510549) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide
PubChem CID31510549
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC NameN-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide
SMILESCOc1cc(OC)cc([C@H](NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2nccn2C)c1
InChIInChI=1S/C28H38N4O4/c1-32-8-7-29-26(32)25(21-12-22(35-2)14-23(13-21)36-3)31-24(33)5-4-6-30-27(34)28-15-18-9-19(16-28)11-20(10-18)17-28/h7-8,12-14,18-20,25H,4-6,9-11,15-17H2,1-3H3,(H,30,34)(H,31,33)/t18?,19?,20?,25-,28?/m0/s1
InChIKeyRTFSXOLISHVCPJ-CZILXDHESA-N
XLogP3.76
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 25389534
N-[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 42883960
4-amino-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564382
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 98614201
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylsulfanylacetamide
CID 51273517
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55457678
1-[(3,5-dimethoxyphenyl)methyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55910496
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-3-ylpropanamide
CID 18151131
N-[3-[[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 18151120
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-naphthalen-1-yloxypropanamide
CID 42951989
3-(2-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 75897663

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide (CID 31510549) is N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide is COc1cc(OC)cc([C@H](NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2nccn2C)c1.
What is the InChIKey of N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is RTFSXOLISHVCPJ-CZILXDHESA-N. The full InChI is InChI=1S/C28H38N4O4/c1-32-8-7-29-26(32)25(21-12-22(35-2)14-23(13-21)36-3)31-24(33)5-4-6-30-27(34)28-15-18-9-19(16-28)11-20(10-18)17-28/h7-8,12-14,18-20,25H,4-6,9-11,15-17H2,1-3H3,(H,30,34)(H,31,33)/t18?,19?,20?,25-,28?/m0/s1.
What are the key properties of N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide?
N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 31510549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).