N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide

C20H28N2O4 — CID 7316037

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O4/c1-13-4-3-5-16(14(13)2)22-20(24)9-8-19(23)21-11-15-6-7-17-18(10-15)26-12-25-17/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+,16-/m1/s1
InChIKeyXJQSTPKTEORJAT-IJEWVQPXSA-N
MW360.45 g/mol
LogP2.75
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide (PubChem CID 7316037) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
PubChem CID7316037
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O4/c1-13-4-3-5-16(14(13)2)22-20(24)9-8-19(23)21-11-15-6-7-17-18(10-15)26-12-25-17/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+,16-/m1/s1
InChIKeyXJQSTPKTEORJAT-IJEWVQPXSA-N
XLogP2.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4055032
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanamide
CID 7353824
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide (CID 7316037) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide?
The InChIKey is XJQSTPKTEORJAT-IJEWVQPXSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-4-3-5-16(14(13)2)22-20(24)9-8-19(23)21-11-15-6-7-17-18(10-15)26-12-25-17/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+,16-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide has a molecular weight of 360.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide is sourced from PubChem (CID 7316037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).