1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

C27H35N5O4 — CID 19700612

IUPAC1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C27H35N5O4/c1-20(2)12-13-31-22-10-6-7-11-23(22)32(15-14-30-16-18-36-19-17-30)26(34)24(25(31)33)29-27(35)28-21-8-4-3-5-9-21/h3-11,20,24H,12-19H2,1-2H3,(H2,28,29,35)
InChIKeyZFORAGQSAFAUJB-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.93
Rot. Bonds8

About 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 19700612) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID19700612
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C27H35N5O4/c1-20(2)12-13-31-22-10-6-7-11-23(22)32(15-14-30-16-18-36-19-17-30)26(34)24(25(31)33)29-27(35)28-21-8-4-3-5-9-21/h3-11,20,24H,12-19H2,1-2H3,(H2,28,29,35)
InChIKeyZFORAGQSAFAUJB-UHFFFAOYSA-N
XLogP2.93
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-5-cyclohexyl-2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
CID 9914672
1-[5-(1-Adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 9872866
1-[3-(Dimethylamino)phenyl]-3-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea
CID 9958214
1-[3-(Dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea
CID 10505959
1-[1-(3,3-Dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 10552321
1-[1-(3,3-Dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 10696354
1-[5-(Cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 19700643
Glaxo-11p
CID 10348659
Negative control for GI181771X
CID 10649606
1-[5-(Cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 56659685
1-[1-(3-Methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 56663144
1-[5-(1-Adamantylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
CID 56673524

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 19700612) is 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21.
What is the InChIKey of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is ZFORAGQSAFAUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-20(2)12-13-31-22-10-6-7-11-23(22)32(15-14-30-16-18-36-19-17-30)26(34)24(25(31)33)29-27(35)28-21-8-4-3-5-9-21/h3-11,20,24H,12-19H2,1-2H3,(H2,28,29,35).
What are the key properties of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 493.61 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 19700612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).