2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid

C20H22N4O3 — CID 23291019

IUPAC2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)NC(CC(=O)O)CCC3)cc1
InChIInChI=1S/C20H22N4O3/c21-19(22)13-4-6-14(7-5-13)20(27)24-16-9-8-12-2-1-3-15(11-18(25)26)23-17(12)10-16/h4-10,15,23H,1-3,11H2,(H3,21,22)(H,24,27)(H,25,26)
InChIKeyBECVFXISJOUVOL-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.81
Rot. Bonds5

About 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid

2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid (PubChem CID 23291019) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
PubChem CID23291019
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)NC(CC(=O)O)CCC3)cc1
InChIInChI=1S/C20H22N4O3/c21-19(22)13-4-6-14(7-5-13)20(27)24-16-9-8-12-2-1-3-15(11-18(25)26)23-17(12)10-16/h4-10,15,23H,1-3,11H2,(H3,21,22)(H,24,27)(H,25,26)
InChIKeyBECVFXISJOUVOL-UHFFFAOYSA-N
XLogP2.81
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 100989181
ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
CID 70053284
2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 70078382
2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid
CID 23291044
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140451
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 18427832
2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140556

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
The IUPAC name of 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid (CID 23291019) is 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)NC(CC(=O)O)CCC3)cc1.
What is the InChIKey of 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
The InChIKey is BECVFXISJOUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-19(22)13-4-6-14(7-5-13)20(27)24-16-9-8-12-2-1-3-15(11-18(25)26)23-17(12)10-16/h4-10,15,23H,1-3,11H2,(H3,21,22)(H,24,27)(H,25,26).
What are the key properties of 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid is sourced from PubChem (CID 23291019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).