1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

C32H41N5O3 — CID 19700617

IUPAC1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCN(C)CCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C32H41N5O3/c1-35(2)13-8-14-36-26-11-6-7-12-27(26)37(21-32-18-22-15-23(19-32)17-24(16-22)20-32)30(39)28(29(36)38)34-31(40)33-25-9-4-3-5-10-25/h3-7,9-12,22-24,28H,8,13-21H2,1-2H3,(H2,33,34,40)
InChIKeyCTKKWJFLEBFWAQ-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.72
Rot. Bonds8

About 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 19700617) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID19700617
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
IUPAC Name1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCN(C)CCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C32H41N5O3/c1-35(2)13-8-14-36-26-11-6-7-12-27(26)37(21-32-18-22-15-23(19-32)17-24(16-22)20-32)30(39)28(29(36)38)34-31(40)33-25-9-4-3-5-10-25/h3-7,9-12,22-24,28H,8,13-21H2,1-2H3,(H2,33,34,40)
InChIKeyCTKKWJFLEBFWAQ-UHFFFAOYSA-N
XLogP4.72
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 19700617) is 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is CN(C)CCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21.
What is the InChIKey of 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is CTKKWJFLEBFWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-35(2)13-8-14-36-26-11-6-7-12-27(26)37(21-32-18-22-15-23(19-32)17-24(16-22)20-32)30(39)28(29(36)38)34-31(40)33-25-9-4-3-5-10-25/h3-7,9-12,22-24,28H,8,13-21H2,1-2H3,(H2,33,34,40).
What are the key properties of 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 543.71 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-adamantylmethyl)-1-[3-(dimethylamino)propyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 19700617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).