1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride

C25H32ClN5O2 — CID 22405354

IUPAC1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
SMILESCCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(C2CCCCN2)c2ccccc21.Cl
InChIInChI=1S/C25H31N5O2.ClH/c1-3-15-30-21-13-5-4-11-19(21)22(20-12-6-7-14-26-20)28-23(24(30)31)29-25(32)27-18-10-8-9-17(2)16-18;/h4-5,8-11,13,16,20,23,26H,3,6-7,12,14-15H2,1-2H3,(H2,27,29,32);1H
InChIKeyPOJIBYFCHHWFAH-UHFFFAOYSA-N
MW470.02 g/mol
LogP4.25
Rot. Bonds5

About 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride

1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride (PubChem CID 22405354) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
PubChem CID22405354
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
SMILESCCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(C2CCCCN2)c2ccccc21.Cl
InChIInChI=1S/C25H31N5O2.ClH/c1-3-15-30-21-13-5-4-11-19(21)22(20-12-6-7-14-26-20)28-23(24(30)31)29-25(32)27-18-10-8-9-17(2)16-18;/h4-5,8-11,13,16,20,23,26H,3,6-7,12,14-15H2,1-2H3,(H2,27,29,32);1H
InChIKeyPOJIBYFCHHWFAH-UHFFFAOYSA-N
XLogP4.25
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10672231
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391
1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
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1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15840125
1-[1-(3-cyclopentyl-3-oxopropyl)-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67837914
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CID 15637171
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
CID 10188438
1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70196789
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
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-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride?
The IUPAC name of 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride (CID 22405354) is 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride?
The canonical SMILES for 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride is CCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(C2CCCCN2)c2ccccc21.Cl.
What is the InChIKey of 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride?
The InChIKey is POJIBYFCHHWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.ClH/c1-3-15-30-21-13-5-4-11-19(21)22(20-12-6-7-14-26-20)28-23(24(30)31)29-25(32)27-18-10-8-9-17(2)16-18;/h4-5,8-11,13,16,20,23,26H,3,6-7,12,14-15H2,1-2H3,(H2,27,29,32);1H.
What are the key properties of 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride?
1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride has a molecular weight of 470.02 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride is sourced from PubChem (CID 22405354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).