(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide

C20H28N2O4 — CID 97024808

IUPAC(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
SMILESC[C@H]1COCCN1C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H28N2O4/c1-15-12-24-10-9-22(15)19(23)21-13-20(7-3-2-4-8-20)16-5-6-17-18(11-16)26-14-25-17/h5-6,11,15H,2-4,7-10,12-14H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyWYEMGBUNEKWWAQ-HNNXBMFYSA-N
MW360.45 g/mol
LogP3.05
Rot. Bonds3

About (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide

(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide (PubChem CID 97024808) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
PubChem CID97024808
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
SMILESC[C@H]1COCCN1C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H28N2O4/c1-15-12-24-10-9-22(15)19(23)21-13-20(7-3-2-4-8-20)16-5-6-17-18(11-16)26-14-25-17/h5-6,11,15H,2-4,7-10,12-14H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyWYEMGBUNEKWWAQ-HNNXBMFYSA-N
XLogP3.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 47873402
(3S)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-methylmorpholine-4-carboxamide
CID 94572560
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
(1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98473899
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150987
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
CID 71885970
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
CID 71886526
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]oxane-4-carboxamide
CID 51283146

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide?
The IUPAC name of (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide (CID 97024808) is (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide?
The canonical SMILES for (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide is C[C@H]1COCCN1C(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide?
The InChIKey is WYEMGBUNEKWWAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15-12-24-10-9-22(15)19(23)21-13-20(7-3-2-4-8-20)16-5-6-17-18(11-16)26-14-25-17/h5-6,11,15H,2-4,7-10,12-14H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide?
(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide is sourced from PubChem (CID 97024808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).