1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea

C30H35N5O3 — CID 10505959

IUPAC1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C30H35N5O3/c1-30(2,3)18-19-34-24-16-9-10-17-25(24)35(22-13-7-6-8-14-22)28(37)26(27(34)36)32-29(38)31-21-12-11-15-23(20-21)33(4)5/h6-17,20,26H,18-19H2,1-5H3,(H2,31,32,38)
InChIKeyMPSLKVRMDJEJGK-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.39
Rot. Bonds6

About 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea

1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea (PubChem CID 10505959) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea
PubChem CID10505959
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C30H35N5O3/c1-30(2,3)18-19-34-24-16-9-10-17-25(24)35(22-13-7-6-8-14-22)28(37)26(27(34)36)32-29(38)31-21-12-11-15-23(20-21)33(4)5/h6-17,20,26H,18-19H2,1-5H3,(H2,31,32,38)
InChIKeyMPSLKVRMDJEJGK-UHFFFAOYSA-N
XLogP5.39
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.39
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-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea (CID 10505959) is 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea is CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
The InChIKey is MPSLKVRMDJEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-30(2,3)18-19-34-24-16-9-10-17-25(24)35(22-13-7-6-8-14-22)28(37)26(27(34)36)32-29(38)31-21-12-11-15-23(20-21)33(4)5/h6-17,20,26H,18-19H2,1-5H3,(H2,31,32,38).
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea has a molecular weight of 513.64 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10505959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).