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

C29H38N4O4 — CID 58228544

IUPAC[ethyl(methyl)amino]methyl 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)OCN(C)CC)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H38N4O4/c1-4-13-33(14-6-15-34)29(36)25-17-24-12-11-23(18-26(24)31-27(30)19-25)22-9-7-21(8-10-22)16-28(35)37-20-32(3)5-2/h7-12,17-18,34H,4-6,13-16,19-20H2,1-3H3,(H2,30,31)
InChIKeyCXJCBOWPXYOCEL-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.75
Rot. Bonds12

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

[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 58228544) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Name[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID58228544
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name[ethyl(methyl)amino]methyl 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)OCN(C)CC)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H38N4O4/c1-4-13-33(14-6-15-34)29(36)25-17-24-12-11-23(18-26(24)31-27(30)19-25)22-9-7-21(8-10-22)16-28(35)37-20-32(3)5-2/h7-12,17-18,34H,4-6,13-16,19-20H2,1-3H3,(H2,30,31)
InChIKeyCXJCBOWPXYOCEL-UHFFFAOYSA-N
XLogP3.75
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 58228544) is [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for [ethyl(methyl)amino]methyl 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)OCN(C)CC)cc3)cc2N=C(N)C1.
What is the InChIKey of [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is CXJCBOWPXYOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-4-13-33(14-6-15-34)29(36)25-17-24-12-11-23(18-26(24)31-27(30)19-25)22-9-7-21(8-10-22)16-28(35)37-20-32(3)5-2/h7-12,17-18,34H,4-6,13-16,19-20H2,1-3H3,(H2,30,31).
What are the key properties of [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 506.65 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 58228544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).