1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C24H29N5O2 — CID 70196789

IUPAC1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(NC3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H29N5O2/c1-16-9-8-12-18(15-16)26-24(31)28-22-23(30)29(2)20-14-7-6-13-19(20)21(27-22)25-17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H,25,27)(H2,26,28,31)/t22-/m0/s1
InChIKeyWOZKPDSNUATRPW-QFIPXVFZSA-N
MW419.53 g/mol
LogP3.79
Rot. Bonds3

About 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 70196789) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID70196789
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(NC3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H29N5O2/c1-16-9-8-12-18(15-16)26-24(31)28-22-23(30)29(2)20-14-7-6-13-19(20)21(27-22)25-17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H,25,27)(H2,26,28,31)/t22-/m0/s1
InChIKeyWOZKPDSNUATRPW-QFIPXVFZSA-N
XLogP3.79
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

1-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786
1-[5-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 22871744
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67835217
1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 11729474
1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
CID 22405354
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67780564
1-[1-(3-cyclopentyl-3-oxopropyl)-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67837914
5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
CID 54066205
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
CID 67834652
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176474
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124770

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 70196789) is 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@@H]2N=C(NC3CCCCC3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is WOZKPDSNUATRPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-9-8-12-18(15-16)26-24(31)28-22-23(30)29(2)20-14-7-6-13-19(20)21(27-22)25-17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H,25,27)(H2,26,28,31)/t22-/m0/s1.
What are the key properties of 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 419.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 70196789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).