1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea

C20H24N4O2 — CID 119418250

IUPAC1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
SMILESCc1ccc(C(=O)N2CCCNCC2)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C20H24N4O2/c1-15-8-9-16(19(25)24-12-5-10-21-11-13-24)14-18(15)23-20(26)22-17-6-3-2-4-7-17/h2-4,6-9,14,21H,5,10-13H2,1H3,(H2,22,23,26)
InChIKeyAJSRDALLGPBHKJ-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.07
Rot. Bonds3

About 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea

1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea (PubChem CID 119418250) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
PubChem CID119418250
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
SMILESCc1ccc(C(=O)N2CCCNCC2)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C20H24N4O2/c1-15-8-9-16(19(25)24-12-5-10-21-11-13-24)14-18(15)23-20(26)22-17-6-3-2-4-7-17/h2-4,6-9,14,21H,5,10-13H2,1H3,(H2,22,23,26)
InChIKeyAJSRDALLGPBHKJ-UHFFFAOYSA-N
XLogP3.07
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778
3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23875939
N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119417229
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 11157724
N-[2-methyl-5-(3-methylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119579469
N-[2-methyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]phenyl]benzamide
CID 55630713
3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
CID 23885173
4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119415914
4-(phenylcarbamoylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532549

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea?
The IUPAC name of 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea (CID 119418250) is 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea?
The canonical SMILES for 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea is Cc1ccc(C(=O)N2CCCNCC2)cc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea?
The InChIKey is AJSRDALLGPBHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-15-8-9-16(19(25)24-12-5-10-21-11-13-24)14-18(15)23-20(26)22-17-6-3-2-4-7-17/h2-4,6-9,14,21H,5,10-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea?
1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea has a molecular weight of 352.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea is sourced from PubChem (CID 119418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).