(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide

C18H26N2O4 — CID 155495656

IUPAC(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C[C@H]1N
InChIInChI=1S/C18H26N2O4/c1-2-7-22-15-6-4-13(9-14(15)19)18(21)20-10-12-3-5-16-17(8-12)24-11-23-16/h3,5,8,13-15H,2,4,6-7,9-11,19H2,1H3,(H,20,21)/t13-,14+,15+/m0/s1
InChIKeyTVTNXJSNGCAXJJ-RRFJBIMHSA-N
MW334.42 g/mol
LogP1.95
Rot. Bonds6

About (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide (PubChem CID 155495656) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
PubChem CID155495656
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C[C@H]1N
InChIInChI=1S/C18H26N2O4/c1-2-7-22-15-6-4-13(9-14(15)19)18(21)20-10-12-3-5-16-17(8-12)24-11-23-16/h3,5,8,13-15H,2,4,6-7,9-11,19H2,1H3,(H,20,21)/t13-,14+,15+/m0/s1
InChIKeyTVTNXJSNGCAXJJ-RRFJBIMHSA-N
XLogP1.95
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155938128
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
(1S,3R,4R)-3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155496425
(1S,3R,4R)-3-amino-N-[(1-ethylbenzimidazol-2-yl)methyl]-4-propoxycyclohexane-1-carboxamide
CID 154822077
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
(1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride
CID 155940253
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide (CID 155495656) is (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C[C@H]1N.
What is the InChIKey of (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The InChIKey is TVTNXJSNGCAXJJ-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-7-22-15-6-4-13(9-14(15)19)18(21)20-10-12-3-5-16-17(8-12)24-11-23-16/h3,5,8,13-15H,2,4,6-7,9-11,19H2,1H3,(H,20,21)/t13-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 155495656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).