N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

C21H31N3O2 — CID 156611612

IUPACN-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCCCCNC(=O)C3CCCC32)cc1
InChIInChI=1S/C21H31N3O2/c1-16-9-11-17(12-10-16)15-23-21(26)24-14-5-3-2-4-13-22-20(25)18-7-6-8-19(18)24/h9-12,18-19H,2-8,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyPVKYROVAXNQIDA-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.37
Rot. Bonds2

About N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 156611612) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID156611612
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCCCCNC(=O)C3CCCC32)cc1
InChIInChI=1S/C21H31N3O2/c1-16-9-11-17(12-10-16)15-23-21(26)24-14-5-3-2-4-13-22-20(25)18-7-6-8-19(18)24/h9-12,18-19H,2-8,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyPVKYROVAXNQIDA-UHFFFAOYSA-N
XLogP3.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(8aR,12aS)-N-[(4-methylphenyl)methyl]-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201310
(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
CID 110201610
(1S,11R)-N-benzyl-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199324
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199330
(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201311
(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199202
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
2-benzoyl-N-benzyl-10-oxo-2,6,9-triazabicyclo[9.3.0]tetradecane-6-carboxamide
CID 156612261
1-(cyclopent-3-ene-1-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611995
(1S,11R)-2-(6-methylpyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199266
(1S,11R)-2-(cyclopentanecarbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201211
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 156611612) is N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is Cc1ccc(CNC(=O)N2CCCCCCNC(=O)C3CCCC32)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is PVKYROVAXNQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-9-11-17(12-10-16)15-23-21(26)24-14-5-3-2-4-13-22-20(25)18-7-6-8-19(18)24/h9-12,18-19H,2-8,13-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 156611612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).