2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C27H34N4O3 — CID 67873585

IUPAC2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCCc1cccc(NC(=O)NC2CC(C3CCCCC3)c3ccccc3N(CC(N)=O)C2=O)c1
InChIInChI=1S/C27H34N4O3/c1-2-18-9-8-12-20(15-18)29-27(34)30-23-16-22(19-10-4-3-5-11-19)21-13-6-7-14-24(21)31(26(23)33)17-25(28)32/h6-9,12-15,19,22-23H,2-5,10-11,16-17H2,1H3,(H2,28,32)(H2,29,30,34)
InChIKeyRGFAECHYIUHYDH-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.33
Rot. Bonds6

About 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 67873585) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID67873585
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCCc1cccc(NC(=O)NC2CC(C3CCCCC3)c3ccccc3N(CC(N)=O)C2=O)c1
InChIInChI=1S/C27H34N4O3/c1-2-18-9-8-12-20(15-18)29-27(34)30-23-16-22(19-10-4-3-5-11-19)21-13-6-7-14-24(21)31(26(23)33)17-25(28)32/h6-9,12-15,19,22-23H,2-5,10-11,16-17H2,1H3,(H2,28,32)(H2,29,30,34)
InChIKeyRGFAECHYIUHYDH-UHFFFAOYSA-N
XLogP4.33
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 67873585) is 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is CCc1cccc(NC(=O)NC2CC(C3CCCCC3)c3ccccc3N(CC(N)=O)C2=O)c1.
What is the InChIKey of 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is RGFAECHYIUHYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-2-18-9-8-12-20(15-18)29-27(34)30-23-16-22(19-10-4-3-5-11-19)21-13-6-7-14-24(21)31(26(23)33)17-25(28)32/h6-9,12-15,19,22-23H,2-5,10-11,16-17H2,1H3,(H2,28,32)(H2,29,30,34).
What are the key properties of 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 462.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 67873585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).