N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide

C28H30N6O3 — CID 10323637

IUPACN,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C28H30N6O3/c1-4-33(5-2)24(35)18-34-23-15-7-6-13-21(23)25(22-14-8-9-16-29-22)31-26(27(34)36)32-28(37)30-20-12-10-11-19(3)17-20/h6-17,26H,4-5,18H2,1-3H3,(H2,30,32,37)
InChIKeyJMPBEXMAAHRJQV-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.59
Rot. Bonds7

About N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide

N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide (PubChem CID 10323637) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide
PubChem CID10323637
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C28H30N6O3/c1-4-33(5-2)24(35)18-34-23-15-7-6-13-21(23)25(22-14-8-9-16-29-22)31-26(27(34)36)32-28(37)30-20-12-10-11-19(3)17-20/h6-17,26H,4-5,18H2,1-3H3,(H2,30,32,37)
InChIKeyJMPBEXMAAHRJQV-UHFFFAOYSA-N
XLogP3.59
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide (CID 10323637) is N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide is CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide?
The InChIKey is JMPBEXMAAHRJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-4-33(5-2)24(35)18-34-23-15-7-6-13-21(23)25(22-14-8-9-16-29-22)31-26(27(34)36)32-28(37)30-20-12-10-11-19(3)17-20/h6-17,26H,4-5,18H2,1-3H3,(H2,30,32,37).
What are the key properties of N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide?
N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide has a molecular weight of 498.59 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 N,N-diethyl-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 10323637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).