(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride

C21H35ClN2O3 — CID 155938128

IUPAC(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCCCOc1cccc(CCNC(=O)[C@H]2CC[C@@H](OCCC)[C@H](N)C2)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-3-12-25-18-7-5-6-16(14-18)10-11-23-21(24)17-8-9-20(19(22)15-17)26-13-4-2;/h5-7,14,17,19-20H,3-4,8-13,15,22H2,1-2H3,(H,23,24);1H/t17-,19+,20+;/m0./s1
InChIKeyGNWTXLPXUUJESW-OCIYDRMTSA-N
MW398.98 g/mol
LogP3.48
Rot. Bonds10

About (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 155938128) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID155938128
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC Name(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCCCOc1cccc(CCNC(=O)[C@H]2CC[C@@H](OCCC)[C@H](N)C2)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-3-12-25-18-7-5-6-16(14-18)10-11-23-21(24)17-8-9-20(19(22)15-17)26-13-4-2;/h5-7,14,17,19-20H,3-4,8-13,15,22H2,1-2H3,(H,23,24);1H/t17-,19+,20+;/m0./s1
InChIKeyGNWTXLPXUUJESW-OCIYDRMTSA-N
XLogP3.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120631933
(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120640817
(1S,3R,4R)-4-amino-N-[2-(2-methoxyphenyl)ethyl]-3-propoxycyclohexane-1-carboxamide;hydrochloride
CID 155972383
(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 155495656
(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 155940396
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
5-oxo-N-[2-(3-propoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 131911884
N-[2-(3-propoxyphenyl)ethyl]cyclopropanamine
CID 64866845
(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621207
(1S,3R,4R)-3-amino-4-hydroxy-N-[2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940415
(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
CID 155937953

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride (CID 155938128) is (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride is CCCOc1cccc(CCNC(=O)[C@H]2CC[C@@H](OCCC)[C@H](N)C2)c1.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is GNWTXLPXUUJESW-OCIYDRMTSA-N. The full InChI is InChI=1S/C21H34N2O3.ClH/c1-3-12-25-18-7-5-6-16(14-18)10-11-23-21(24)17-8-9-20(19(22)15-17)26-13-4-2;/h5-7,14,17,19-20H,3-4,8-13,15,22H2,1-2H3,(H,23,24);1H/t17-,19+,20+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 398.98 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155938128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).