1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea

C27H34N4O3 — CID 18759808

IUPAC1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCCC1
InChIInChI=1S/C27H34N4O3/c1-20-17-22(26(33)31-16-8-5-10-21-9-3-4-11-24(21)31)12-13-23(20)18-28-27(34)29-19-25(32)30-14-6-2-7-15-30/h3-4,9,11-13,17H,2,5-8,10,14-16,18-19H2,1H3,(H2,28,29,34)
InChIKeyKJTNFYNMFKXQQM-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.79
Rot. Bonds5

About 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea

1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea (PubChem CID 18759808) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
PubChem CID18759808
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCCC1
InChIInChI=1S/C27H34N4O3/c1-20-17-22(26(33)31-16-8-5-10-21-9-3-4-11-24(21)31)12-13-23(20)18-28-27(34)29-19-25(32)30-14-6-2-7-15-30/h3-4,9,11-13,17H,2,5-8,10,14-16,18-19H2,1H3,(H2,28,29,34)
InChIKeyKJTNFYNMFKXQQM-UHFFFAOYSA-N
XLogP3.79
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea with MolForge

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Related Compounds

Fedovapagon
CID 10298385
Nsc158383
CID 292556
Darenzepine
CID 9819661
PD-168077
CID 3645619
N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro(4.5)decan-8-yl)ethyl)naphthalene-2-carboxamide
CID 25105715
2-Amino-2-methyl-N-((3R)-2,3,4,5-tetrahydro-1-((2'-((((methylamino)carbonyl)amino)methyl)(1,1'-biphenyl)-4-yl)methyl)-2-oxo-1H-1-benzazepin-3-yl)propanamide
CID 9807597
4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 11562424
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide
CID 44567669
1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
CID 56673798
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
CID 71450941
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
CID 127026123
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 3938625

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea (CID 18759808) is 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCCC1.
What is the InChIKey of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
The InChIKey is KJTNFYNMFKXQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-20-17-22(26(33)31-16-8-5-10-21-9-3-4-11-24(21)31)12-13-23(20)18-28-27(34)29-19-25(32)30-14-6-2-7-15-30/h3-4,9,11-13,17H,2,5-8,10,14-16,18-19H2,1H3,(H2,28,29,34).
What are the key properties of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea has a molecular weight of 462.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 18759808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).