1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea

C27H29N5O3 — CID 10344702

IUPAC1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1
InChIInChI=1S/C27H29N5O3/c1-31(2)16-17-32-23-15-8-7-14-22(23)24(19-10-5-4-6-11-19)29-25(26(32)33)30-27(34)28-20-12-9-13-21(18-20)35-3/h4-15,18,25H,16-17H2,1-3H3,(H2,28,30,34)
InChIKeyHJQWPSHCCQIVGY-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.59
Rot. Bonds7

About 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea

1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 10344702) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID10344702
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1
InChIInChI=1S/C27H29N5O3/c1-31(2)16-17-32-23-15-8-7-14-22(23)24(19-10-5-4-6-11-19)29-25(26(32)33)30-27(34)28-20-12-9-13-21(18-20)35-3/h4-15,18,25H,16-17H2,1-3H3,(H2,28,30,34)
InChIKeyHJQWPSHCCQIVGY-UHFFFAOYSA-N
XLogP3.59
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea (CID 10344702) is 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is HJQWPSHCCQIVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-31(2)16-17-32-23-15-8-7-14-22(23)24(19-10-5-4-6-11-19)29-25(26(32)33)30-27(34)28-20-12-9-13-21(18-20)35-3/h4-15,18,25H,16-17H2,1-3H3,(H2,28,30,34).
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 471.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 10344702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).