N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide

C24H36N4O2 — CID 98548254

IUPACN-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
SMILESC[C@@H](NC(=O)NCC(=O)Nc1ccc(N2CCCCCC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H36N4O2/c1-17(22-15-18-6-7-19(22)14-18)26-24(30)25-16-23(29)27-20-8-10-21(11-9-20)28-12-4-2-3-5-13-28/h8-11,17-19,22H,2-7,12-16H2,1H3,(H,27,29)(H2,25,26,30)/t17-,18+,19+,22+/m1/s1
InChIKeyROPPTWFKHJLTBG-GHDARCQNSA-N
MW412.58 g/mol
LogP4.13
Rot. Bonds6

About N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide

N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide (PubChem CID 98548254) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
PubChem CID98548254
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
SMILESC[C@@H](NC(=O)NCC(=O)Nc1ccc(N2CCCCCC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H36N4O2/c1-17(22-15-18-6-7-19(22)14-18)26-24(30)25-16-23(29)27-20-8-10-21(11-9-20)28-12-4-2-3-5-13-28/h8-11,17-19,22H,2-7,12-16H2,1H3,(H,27,29)(H2,25,26,30)/t17-,18+,19+,22+/m1/s1
InChIKeyROPPTWFKHJLTBG-GHDARCQNSA-N
XLogP4.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
CID 129376981
N-[4-(azepan-1-yl)phenyl]-2-[(4-methoxyphenyl)carbamoylamino]acetamide
CID 17463645
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46559235
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-[4-(diethylamino)phenyl]acetamide
CID 4839986
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 6981850
N-ethyl-2-[(4-piperidin-1-ylphenyl)carbamoylamino]acetamide
CID 86986680
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(1,2,4-triazol-1-yl)anilino]acetamide
CID 98871567
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43033211
N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108951836
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51163155
2-(butan-2-ylamino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 60661179
N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]butanamide
CID 113000164

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide (CID 98548254) is N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide is C[C@@H](NC(=O)NCC(=O)Nc1ccc(N2CCCCCC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
The InChIKey is ROPPTWFKHJLTBG-GHDARCQNSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-17(22-15-18-6-7-19(22)14-18)26-24(30)25-16-23(29)27-20-8-10-21(11-9-20)28-12-4-2-3-5-13-28/h8-11,17-19,22H,2-7,12-16H2,1H3,(H,27,29)(H2,25,26,30)/t17-,18+,19+,22+/m1/s1.
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide has a molecular weight of 412.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide is sourced from PubChem (CID 98548254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).