1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

C29H39N5O3 — CID 19700643

IUPAC1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCCN(CC)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC2CCCCC2)c2ccccc21
InChIInChI=1S/C29H39N5O3/c1-3-32(4-2)19-20-33-24-17-11-12-18-25(24)34(21-22-13-7-5-8-14-22)28(36)26(27(33)35)31-29(37)30-23-15-9-6-10-16-23/h6,9-12,15-18,22,26H,3-5,7-8,13-14,19-21H2,1-2H3,(H2,30,31,37)
InChIKeyMUEYPSOUIYJFDW-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.48
Rot. Bonds9

About 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 19700643) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID19700643
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCCN(CC)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC2CCCCC2)c2ccccc21
InChIInChI=1S/C29H39N5O3/c1-3-32(4-2)19-20-33-24-17-11-12-18-25(24)34(21-22-13-7-5-8-14-22)28(36)26(27(33)35)31-29(37)30-23-15-9-6-10-16-23/h6,9-12,15-18,22,26H,3-5,7-8,13-14,19-21H2,1-2H3,(H2,30,31,37)
InChIKeyMUEYPSOUIYJFDW-UHFFFAOYSA-N
XLogP4.48
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 19700643) is 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is CCN(CC)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC2CCCCC2)c2ccccc21.
What is the InChIKey of 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is MUEYPSOUIYJFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-3-32(4-2)19-20-33-24-17-11-12-18-25(24)34(21-22-13-7-5-8-14-22)28(36)26(27(33)35)31-29(37)30-23-15-9-6-10-16-23/h6,9-12,15-18,22,26H,3-5,7-8,13-14,19-21H2,1-2H3,(H2,30,31,37).
What are the key properties of 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 505.66 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 19700643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).