N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C26H27N3O2 — CID 19607940

IUPACN-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CN)c3ccccc32)cc1
InChIInChI=1S/C26H27N3O2/c1-18-7-2-3-9-22(18)25(30)28-21-14-12-19(13-15-21)26(31)29-16-6-8-20(17-27)23-10-4-5-11-24(23)29/h2-5,7,9-15,20H,6,8,16-17,27H2,1H3,(H,28,30)
InChIKeyWLAWFFOURLUBLA-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.73
Rot. Bonds4

About N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 19607940) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID19607940
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC NameN-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CN)c3ccccc32)cc1
InChIInChI=1S/C26H27N3O2/c1-18-7-2-3-9-22(18)25(30)28-21-14-12-19(13-15-21)26(31)29-16-6-8-20(17-27)23-10-4-5-11-24(23)29/h2-5,7,9-15,20H,6,8,16-17,27H2,1H3,(H,28,30)
InChIKeyWLAWFFOURLUBLA-UHFFFAOYSA-N
XLogP4.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(5R)-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 51397025
N-[4-(5-benzamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70062128
N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 139726301
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetate
CID 10743970
potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid
CID 173251401
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-quinolin-4-yl] acetate
CID 19607914
2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 139633784
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 132822145
N-[4-[5-[ethyl(methyl)amino]-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70064160
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180
N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 139635096

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 19607940) is N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CN)c3ccccc32)cc1.
What is the InChIKey of N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is WLAWFFOURLUBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-18-7-2-3-9-22(18)25(30)28-21-14-12-19(13-15-21)26(31)29-16-6-8-20(17-27)23-10-4-5-11-24(23)29/h2-5,7,9-15,20H,6,8,16-17,27H2,1H3,(H,28,30).
What are the key properties of N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 19607940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).