3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid

C22H24N2O4 — CID 167768619

IUPAC3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
SMILESO=C(Cc1ccccc1)NCCC(=O)N1CCc2ccc(C(=O)O)cc2CC1
InChIInChI=1S/C22H24N2O4/c25-20(14-16-4-2-1-3-5-16)23-11-8-21(26)24-12-9-17-6-7-19(22(27)28)15-18(17)10-13-24/h1-7,15H,8-14H2,(H,23,25)(H,27,28)
InChIKeyYBPMPHIMKPOVCL-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.06
Rot. Bonds6

About 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid

3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid (PubChem CID 167768619) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
PubChem CID167768619
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
SMILESO=C(Cc1ccccc1)NCCC(=O)N1CCc2ccc(C(=O)O)cc2CC1
InChIInChI=1S/C22H24N2O4/c25-20(14-16-4-2-1-3-5-16)23-11-8-21(26)24-12-9-17-6-7-19(22(27)28)15-18(17)10-13-24/h1-7,15H,8-14H2,(H,23,25)(H,27,28)
InChIKeyYBPMPHIMKPOVCL-UHFFFAOYSA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-morpholin-4-yl-3-oxopropyl)-2-phenylacetamide
CID 29418767
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
N-[3-[4-(N-methylanilino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 136578286
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119542661
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18157169
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
N-(2,3-dihydro-1H-inden-5-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18135257
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119516744
N-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119621646
2-(4-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119849520
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide;hydrochloride
CID 119644211

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The IUPAC name of 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid (CID 167768619) is 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid.
What is the SMILES notation for 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The canonical SMILES for 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid is O=C(Cc1ccccc1)NCCC(=O)N1CCc2ccc(C(=O)O)cc2CC1.
What is the InChIKey of 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
The InChIKey is YBPMPHIMKPOVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-20(14-16-4-2-1-3-5-16)23-11-8-21(26)24-12-9-17-6-7-19(22(27)28)15-18(17)10-13-24/h1-7,15H,8-14H2,(H,23,25)(H,27,28).
What are the key properties of 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid?
3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid is sourced from PubChem (CID 167768619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).