1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C32H37N5O3 — CID 23757281

IUPAC1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCN(CC)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C32H37N5O3/c1-6-36(7-2)24-17-13-16-23(20-24)33-31(40)35-29-30(39)37(21-27(38)32(3,4)5)26-19-12-11-18-25(26)28(34-29)22-14-9-8-10-15-22/h8-20,29H,6-7,21H2,1-5H3,(H2,33,35,40)/t29-/m0/s1
InChIKeyWUUHRMANGXVNKL-LJAQVGFWSA-N
MW539.68 g/mol
LogP5.48
Rot. Bonds8

About 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 23757281) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID23757281
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCN(CC)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C32H37N5O3/c1-6-36(7-2)24-17-13-16-23(20-24)33-31(40)35-29-30(39)37(21-27(38)32(3,4)5)26-19-12-11-18-25(26)28(34-29)22-14-9-8-10-15-22/h8-20,29H,6-7,21H2,1-5H3,(H2,33,35,40)/t29-/m0/s1
InChIKeyWUUHRMANGXVNKL-LJAQVGFWSA-N
XLogP5.48
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 23757281) is 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CCN(CC)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is WUUHRMANGXVNKL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-6-36(7-2)24-17-13-16-23(20-24)33-31(40)35-29-30(39)37(21-27(38)32(3,4)5)26-19-12-11-18-25(26)28(34-29)22-14-9-8-10-15-22/h8-20,29H,6-7,21H2,1-5H3,(H2,33,35,40)/t29-/m0/s1.
What are the key properties of 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 539.68 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 23757281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).