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

C23H27N3O5 — CID 110209782

IUPACN-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESCOc1ccc(C(NC(=O)CC2NC(=O)c3ccccc3NC2=O)C(C)C)cc1OC
InChIInChI=1S/C23H27N3O5/c1-13(2)21(14-9-10-18(30-3)19(11-14)31-4)26-20(27)12-17-23(29)24-16-8-6-5-7-15(16)22(28)25-17/h5-11,13,17,21H,12H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyXBPHKMZVJKOMJZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.66
Rot. Bonds7

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

N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (PubChem CID 110209782) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
PubChem CID110209782
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESCOc1ccc(C(NC(=O)CC2NC(=O)c3ccccc3NC2=O)C(C)C)cc1OC
InChIInChI=1S/C23H27N3O5/c1-13(2)21(14-9-10-18(30-3)19(11-14)31-4)26-20(27)12-17-23(29)24-16-8-6-5-7-15(16)22(28)25-17/h5-11,13,17,21H,12H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyXBPHKMZVJKOMJZ-UHFFFAOYSA-N
XLogP2.66
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-phenylethyl)acetamide
CID 75465794
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 51836525
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 71831255
methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 51829654
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-(furan-2-yl)propan-2-yl]acetamide
CID 97424970
methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 39377848
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 51697221
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,3-diphenylpropyl)acetamide
CID 51842003
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 122131496
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (CID 110209782) is N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is COc1ccc(C(NC(=O)CC2NC(=O)c3ccccc3NC2=O)C(C)C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The InChIKey is XBPHKMZVJKOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-13(2)21(14-9-10-18(30-3)19(11-14)31-4)26-20(27)12-17-23(29)24-16-8-6-5-7-15(16)22(28)25-17/h5-11,13,17,21H,12H2,1-4H3,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is sourced from PubChem (CID 110209782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).