2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide

C30H29N3O — CID 158783961

IUPAC2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccccc1C(=O)Nc1ccc(C2=NCCNc3c2ccc2ccccc32)cc1
InChIInChI=1S/C30H29N3O/c1-30(2,3)26-11-7-6-10-24(26)29(34)33-22-15-12-21(13-16-22)27-25-17-14-20-8-4-5-9-23(20)28(25)32-19-18-31-27/h4-17,32H,18-19H2,1-3H3,(H,33,34)
InChIKeyIRLBYWIANOFGFV-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.65
Rot. Bonds3

About 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide

2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide (PubChem CID 158783961) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
PubChem CID158783961
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccccc1C(=O)Nc1ccc(C2=NCCNc3c2ccc2ccccc32)cc1
InChIInChI=1S/C30H29N3O/c1-30(2,3)26-11-7-6-10-24(26)29(34)33-22-15-12-21(13-16-22)27-25-17-14-20-8-4-5-9-23(20)28(25)32-19-18-31-27/h4-17,32H,18-19H2,1-3H3,(H,33,34)
InChIKeyIRLBYWIANOFGFV-UHFFFAOYSA-N
XLogP6.65
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride
CID 90466736
1-N,2-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,2-dicarboxamide
CID 3036997
2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
CID 90466880
N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]-2-pyridin-2-yloxyacetamide
CID 90466886
2-tert-butyl-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]benzamide
CID 75385769
2-amino-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-methylpropanamide
CID 110460893
N-naphthalen-2-yl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901954
2-N,6-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pyridine-2,6-dicarboxamide;dihydrochloride
CID 131876063
1-N,4-N-bis(4-tert-butylphenyl)naphthalene-1,4-dicarboxamide
CID 67816317
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide
CID 44515355
N-(4-tert-butylphenyl)-2-(methylamino)benzamide
CID 60706403
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 49423447

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
The IUPAC name of 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide (CID 158783961) is 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
The canonical SMILES for 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide is CC(C)(C)c1ccccc1C(=O)Nc1ccc(C2=NCCNc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
The InChIKey is IRLBYWIANOFGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-30(2,3)26-11-7-6-10-24(26)29(34)33-22-15-12-21(13-16-22)27-25-17-14-20-8-4-5-9-23(20)28(25)32-19-18-31-27/h4-17,32H,18-19H2,1-3H3,(H,33,34).
What are the key properties of 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide has a molecular weight of 447.58 g/mol, XLogP of 6.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[4-(2,3-dihydro-1H-benzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide is sourced from PubChem (CID 158783961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).