2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine

C54H55N5O2 — CID 174352414

IUPAC2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine
SMILESC1=CNc2ccccc2N=C1.CN(C)CCCCC1CCCc2c1ccc1c2C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)Cc2ccccc2-1
InChIInChI=1S/C45H47N3O2.C9H8N2/c1-48(2)27-10-9-12-30-15-11-20-39-37(30)25-26-40-35-16-5-3-13-32(35)28-42(43(39)40)44(49)31-21-23-34(24-22-31)47-45(50)41-19-8-7-18-38(41)36-17-6-4-14-33(36)29-46;1-2-5-9-8(4-1)10-6-3-7-11-9/h3-8,13-14,16-19,21-26,30,42H,9-12,15,20,27-29,46H2,1-2H3,(H,47,50);1-7,10H
InChIKeyLIRYTBCCKYOGEM-UHFFFAOYSA-N
MW806.07 g/mol
LogP11.73
Rot. Bonds11

About 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine

2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine (PubChem CID 174352414) has the molecular formula C54H55N5O2 and a molecular weight of 806.07 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine
PubChem CID174352414
Molecular FormulaC54H55N5O2
Molecular Weight806.07 g/mol
Exact Mass805.44
IUPAC Name2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine
SMILESC1=CNc2ccccc2N=C1.CN(C)CCCCC1CCCc2c1ccc1c2C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)Cc2ccccc2-1
InChIInChI=1S/C45H47N3O2.C9H8N2/c1-48(2)27-10-9-12-30-15-11-20-39-37(30)25-26-40-35-16-5-3-13-32(35)28-42(43(39)40)44(49)31-21-23-34(24-22-31)47-45(50)41-19-8-7-18-38(41)36-17-6-4-14-33(36)29-46;1-2-5-9-8(4-1)10-6-3-7-11-9/h3-8,13-14,16-19,21-26,30,42H,9-12,15,20,27-29,46H2,1-2H3,(H,47,50);1-7,10H
InChIKeyLIRYTBCCKYOGEM-UHFFFAOYSA-N
XLogP11.73
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.07
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
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2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174310594
2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine
CID 174301236
2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid
CID 174413970
(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone
CID 174360304
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine (CID 174352414) is 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine is C1=CNc2ccccc2N=C1.CN(C)CCCCC1CCCc2c1ccc1c2C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3CN)cc2)Cc2ccccc2-1.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine?
The InChIKey is LIRYTBCCKYOGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O2.C9H8N2/c1-48(2)27-10-9-12-30-15-11-20-39-37(30)25-26-40-35-16-5-3-13-32(35)28-42(43(39)40)44(49)31-21-23-34(24-22-31)47-45(50)41-19-8-7-18-38(41)36-17-6-4-14-33(36)29-46;1-2-5-9-8(4-1)10-6-3-7-11-9/h3-8,13-14,16-19,21-26,30,42H,9-12,15,20,27-29,46H2,1-2H3,(H,47,50);1-7,10H.
What are the key properties of 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine?
2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine has a molecular weight of 806.07 g/mol, XLogP of 11.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine is sourced from PubChem (CID 174352414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).