N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide

C21H23N3O5 — CID 71963603

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)C(C)NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C21H23N3O5/c1-13-21(27)24(16-7-5-4-6-15(16)20(26)23-13)12-19(25)22-11-14-8-9-17(28-2)18(10-14)29-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyCZFGHGVFNZWYQP-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.49
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide (PubChem CID 71963603) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
PubChem CID71963603
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)C(C)NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C21H23N3O5/c1-13-21(27)24(16-7-5-4-6-15(16)20(26)23-13)12-19(25)22-11-14-8-9-17(28-2)18(10-14)29-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyCZFGHGVFNZWYQP-UHFFFAOYSA-N
XLogP1.49
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71692350
N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 78149649
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2-oxoindol-1-yl)acetamide
CID 53057385
2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
CID 125149324
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017557
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71692079
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
2-(2,3-dihydroindol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 8704444
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
CID 72905576
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 34624107
1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 104650468
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide (CID 71963603) is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide is COc1ccc(CNC(=O)CN2C(=O)C(C)NC(=O)c3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide?
The InChIKey is CZFGHGVFNZWYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-21(27)24(16-7-5-4-6-15(16)20(26)23-13)12-19(25)22-11-14-8-9-17(28-2)18(10-14)29-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide has a molecular weight of 397.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 71963603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).