1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C30H39N5O4 — CID 56659685

IUPAC1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CCN3CCOCC3)c3ccccc3N(CC3CCCCC3)C2=O)c1
InChIInChI=1S/C30H39N5O4/c1-22-8-7-11-24(20-22)31-30(38)32-27-28(36)34(15-14-33-16-18-39-19-17-33)25-12-5-6-13-26(25)35(29(27)37)21-23-9-3-2-4-10-23/h5-8,11-13,20,23,27H,2-4,9-10,14-19,21H2,1H3,(H2,31,32,38)
InChIKeyUMPOXKMLXZPSEL-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.78
Rot. Bonds7

About 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 56659685) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID56659685
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CCN3CCOCC3)c3ccccc3N(CC3CCCCC3)C2=O)c1
InChIInChI=1S/C30H39N5O4/c1-22-8-7-11-24(20-22)31-30(38)32-27-28(36)34(15-14-33-16-18-39-19-17-33)25-12-5-6-13-26(25)35(29(27)37)21-23-9-3-2-4-10-23/h5-8,11-13,20,23,27H,2-4,9-10,14-19,21H2,1H3,(H2,31,32,38)
InChIKeyUMPOXKMLXZPSEL-UHFFFAOYSA-N
XLogP3.78
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 56659685) is 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C(=O)N(CCN3CCOCC3)c3ccccc3N(CC3CCCCC3)C2=O)c1.
What is the InChIKey of 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is UMPOXKMLXZPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-22-8-7-11-24(20-22)31-30(38)32-27-28(36)34(15-14-33-16-18-39-19-17-33)25-12-5-6-13-26(25)35(29(27)37)21-23-9-3-2-4-10-23/h5-8,11-13,20,23,27H,2-4,9-10,14-19,21H2,1H3,(H2,31,32,38).
What are the key properties of 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 533.67 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylmethyl)-1-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 56659685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).