4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid

C16H22N2O4 — CID 122022714

IUPAC4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C16H22N2O4/c1-22-14-5-4-12-6-9-18(10-7-13(12)11-14)16(21)17-8-2-3-15(19)20/h4-5,11H,2-3,6-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyXISRSLLITSNFJU-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.67
Rot. Bonds5

About 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid

4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid (PubChem CID 122022714) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
PubChem CID122022714
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C16H22N2O4/c1-22-14-5-4-12-6-9-18(10-7-13(12)11-14)16(21)17-8-2-3-15(19)20/h4-5,11H,2-3,6-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyXISRSLLITSNFJU-UHFFFAOYSA-N
XLogP1.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-methoxy-2,3-dihydroindole-1-carbonyl)amino]butanoic acid
CID 122021374
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
4-[[4-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122022013
4-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]butanoic acid
CID 146092738
4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid
CID 126615187
4-(5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonylamino)butanoic acid
CID 122023007
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid (CID 122022714) is 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid is COc1ccc2c(c1)CCN(C(=O)NCCCC(=O)O)CC2.
What is the InChIKey of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid?
The InChIKey is XISRSLLITSNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-14-5-4-12-6-9-18(10-7-13(12)11-14)16(21)17-8-2-3-15(19)20/h4-5,11H,2-3,6-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid?
4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).