N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

C22H26N4O2 — CID 20653120

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)C(CC)CCc3ccccc32)cc1
InChIInChI=1S/C22H26N4O2/c1-2-16-11-12-17-5-3-4-6-19(17)26(22(16)28)14-20(27)25-13-15-7-9-18(10-8-15)21(23)24/h3-10,16H,2,11-14H2,1H3,(H3,23,24)(H,25,27)
InChIKeyXOOHBFMYCSRQJK-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.59
Rot. Bonds6

About N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (PubChem CID 20653120) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
PubChem CID20653120
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)C(CC)CCc3ccccc32)cc1
InChIInChI=1S/C22H26N4O2/c1-2-16-11-12-17-5-3-4-6-19(17)26(22(16)28)14-20(27)25-13-15-7-9-18(10-8-15)21(23)24/h3-10,16H,2,11-14H2,1H3,(H3,23,24)(H,25,27)
InChIKeyXOOHBFMYCSRQJK-UHFFFAOYSA-N
XLogP2.59
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-[(3-carbamimidoylphenyl)methyl]acetamide
CID 57115613
2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45267824
N-[(4-methylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276056
3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid
CID 45267836
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
CID 10907410
2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45266924
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-[[(3R)-5-[3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]acetic acid
CID 45266989
N-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276082
2-[(3S)-8-(aminomethyl)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 45270404

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (CID 20653120) is N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)C(CC)CCc3ccccc32)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The InChIKey is XOOHBFMYCSRQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-2-16-11-12-17-5-3-4-6-19(17)26(22(16)28)14-20(27)25-13-15-7-9-18(10-8-15)21(23)24/h3-10,16H,2,11-14H2,1H3,(H3,23,24)(H,25,27).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide has a molecular weight of 378.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is sourced from PubChem (CID 20653120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).