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

C29H31N5O4 — CID 10459108

IUPACN,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H31N5O4/c1-4-33(5-2)25(35)19-34-24-17-10-9-16-23(24)26(20-12-7-6-8-13-20)31-27(28(34)36)32-29(37)30-21-14-11-15-22(18-21)38-3/h6-18,27H,4-5,19H2,1-3H3,(H2,30,32,37)
InChIKeyUIANHUVQDDTIHO-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.90
Rot. Bonds8

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

N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide (PubChem CID 10459108) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
PubChem CID10459108
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC NameN,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H31N5O4/c1-4-33(5-2)25(35)19-34-24-17-10-9-16-23(24)26(20-12-7-6-8-13-20)31-27(28(34)36)32-29(37)30-21-14-11-15-22(18-21)38-3/h6-18,27H,4-5,19H2,1-3H3,(H2,30,32,37)
InChIKeyUIANHUVQDDTIHO-UHFFFAOYSA-N
XLogP3.90
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-{[3-[(((3-Methoxyphenyl)amino)carbonyl)amino]-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-1-yl]acetyl}pyrrolidine
CID 10075097
3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
3-{3-[3-(3-Methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-propionic acid ethyl ester
CID 10074702
N-methyl-2-[2-[6-[[2-[2-[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetamide
CID 25193919
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 6464473
N-benzyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6468739
Benzo[b][1]benzazepin-11-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 137641191
N-(3,4-Dimethoxyphenyl)-2-{2-oxo-3-phenyl-1,4-diazaspiro[4.6]undec-3-EN-1-YL}acetamide
CID 2141003
N-(3,5-Dimethoxyphenyl)-2-{2-oxo-3-phenyl-1,4-diazaspiro[4.6]undec-3-EN-1-YL}acetamide
CID 2141009
2-{N-(3-methoxyphenyl)-2-[3-(3-methylphenyl)ureido]acetamido}-N-methyl-N-phenylacetamide
CID 9868877
1-[3-(3-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951882
1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951883

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide (CID 10459108) is N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide is CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?
The InChIKey is UIANHUVQDDTIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-4-33(5-2)25(35)19-34-24-17-10-9-16-23(24)26(20-12-7-6-8-13-20)31-27(28(34)36)32-29(37)30-21-14-11-15-22(18-21)38-3/h6-18,27H,4-5,19H2,1-3H3,(H2,30,32,37).
What are the key properties of N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?
N,N-diethyl-2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide has a molecular weight of 513.60 g/mol, XLogP of 3.90, 8 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-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 10459108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).