[4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate

C21H30N4O4 — CID 134786650

IUPAC[4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCN(C(=O)NC2CCCC2)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C21H30N4O4/c1-3-22-21(28)29-18-12-13-25(20(27)23-15-8-4-5-9-15)14-19(26)24(2)17-11-7-6-10-16(17)18/h6-7,10-11,15,18H,3-5,8-9,12-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyXNGZNDNVNJUKNF-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.79
Rot. Bonds3

About [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate

[4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate (PubChem CID 134786650) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
PubChem CID134786650
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name[4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCN(C(=O)NC2CCCC2)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C21H30N4O4/c1-3-22-21(28)29-18-12-13-25(20(27)23-15-8-4-5-9-15)14-19(26)24(2)17-11-7-6-10-16(17)18/h6-7,10-11,15,18H,3-5,8-9,12-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyXNGZNDNVNJUKNF-UHFFFAOYSA-N
XLogP2.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate with MolForge

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Related Compounds

benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate
CID 155543655
benzyl N-[(2S)-1-anilino-6-(heptylcarbamoylamino)-1-oxohexan-2-yl]carbamate
CID 121325102
benzyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 683902
Ethyl 4-[[2-(ethoxymethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 53521966
1-(1-Cyclopentylpyrrolidin-3-yl)-3-[2-(ethoxymethyl)phenyl]urea
CID 72021325
N-ethyl-7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxamide
CID 118738560
2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide
CID 118738561
2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide
CID 118738562
Ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
CID 118738647
Ethyl 7-methoxy-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
CID 118738648
4-(Cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
CID 118738649
4-(3,3-Dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
CID 118738650

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
The IUPAC name of [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate (CID 134786650) is [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate.
What is the SMILES notation for [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
The canonical SMILES for [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate is CCNC(=O)OC1CCN(C(=O)NC2CCCC2)CC(=O)N(C)c2ccccc21.
What is the InChIKey of [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
The InChIKey is XNGZNDNVNJUKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-3-22-21(28)29-18-12-13-25(20(27)23-15-8-4-5-9-15)14-19(26)24(2)17-11-7-6-10-16(17)18/h6-7,10-11,15,18H,3-5,8-9,12-14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
[4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate has a molecular weight of 402.50 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate is sourced from PubChem (CID 134786650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).