3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

C30H40N4O4 — CID 50943868

IUPAC3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCCN(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C30H40N4O4/c1-4-13-34(15-5-16-35)30(37)26-19-25-12-11-24(20-27(25)32-28(31)21-26)23-9-7-22(8-10-23)18-29(36)38-17-6-14-33(2)3/h7-12,19-20,35H,4-6,13-18,21H2,1-3H3,(H2,31,32)
InChIKeyFULPXJDXEBKOQU-UHFFFAOYSA-N
MW520.67 g/mol
LogP3.79
Rot. Bonds13

About 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 50943868) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID50943868
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCCN(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C30H40N4O4/c1-4-13-34(15-5-16-35)30(37)26-19-25-12-11-24(20-27(25)32-28(31)21-26)23-9-7-22(8-10-23)18-29(36)38-17-6-14-33(2)3/h7-12,19-20,35H,4-6,13-18,21H2,1-3H3,(H2,31,32)
InChIKeyFULPXJDXEBKOQU-UHFFFAOYSA-N
XLogP3.79
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 50943868) is 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCCN(C)C)cc3)cc2N=C(N)C1.
What is the InChIKey of 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is FULPXJDXEBKOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-4-13-34(15-5-16-35)30(37)26-19-25-12-11-24(20-27(25)32-28(31)21-26)23-9-7-22(8-10-23)18-29(36)38-17-6-14-33(2)3/h7-12,19-20,35H,4-6,13-18,21H2,1-3H3,(H2,31,32).
What are the key properties of 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 520.67 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 50943868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).