2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide

C26H33N3O — CID 131968950

IUPAC2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
SMILESCCCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)cc1
InChIInChI=1S/C26H33N3O/c1-4-7-19-8-10-20(11-9-19)21-12-13-22-16-23(18-25(27)28-24(22)17-21)26(30)29(14-5-2)15-6-3/h8-13,16-17H,4-7,14-15,18H2,1-3H3,(H2,27,28)
InChIKeyXVVCTBJOQPTHFM-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.73
Rot. Bonds8

About 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide

2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide (PubChem CID 131968950) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
PubChem CID131968950
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
SMILESCCCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)cc1
InChIInChI=1S/C26H33N3O/c1-4-7-19-8-10-20(11-9-19)21-12-13-22-16-23(18-25(27)28-24(22)17-21)26(30)29(14-5-2)15-6-3/h8-13,16-17H,4-7,14-15,18H2,1-3H3,(H2,27,28)
InChIKeyXVVCTBJOQPTHFM-UHFFFAOYSA-N
XLogP5.73
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
CID 155406701
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 58228544
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618
3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943868
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463931

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide (CID 131968950) is 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide is CCCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)cc1.
What is the InChIKey of 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide?
The InChIKey is XVVCTBJOQPTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-4-7-19-8-10-20(11-9-19)21-12-13-22-16-23(18-25(27)28-24(22)17-21)26(30)29(14-5-2)15-6-3/h8-13,16-17H,4-7,14-15,18H2,1-3H3,(H2,27,28).
What are the key properties of 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide?
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 131968950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).