N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide

C18H24N2O4 — CID 4055032

IUPACN-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CCCCC1NC(=O)CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N2O4/c1-12-4-2-3-5-14(12)20-17(21)8-9-19-18(22)13-6-7-15-16(10-13)24-11-23-15/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyVMODUWYATBNEOV-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.23
Rot. Bonds5

About N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4055032) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4055032
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC NameN-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CCCCC1NC(=O)CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N2O4/c1-12-4-2-3-5-14(12)20-17(21)8-9-19-18(22)13-6-7-15-16(10-13)24-11-23-15/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyVMODUWYATBNEOV-UHFFFAOYSA-N
XLogP2.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 6938267
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532904
N-(2-methylcyclohexyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593173
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012581
2-chloro-N-[3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 7976266
2-chloro-N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]benzamide
CID 47004575
2-chloro-N-[3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 7976258
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
CID 7316037

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide (CID 4055032) is N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide is CC1CCCCC1NC(=O)CCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VMODUWYATBNEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-4-2-3-5-14(12)20-17(21)8-9-19-18(22)13-6-7-15-16(10-13)24-11-23-15/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4055032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).