cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide

C18H26N2O2 — CID 131912242

IUPACcis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(Cc1ccccc1OC)C(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C18H26N2O2/c1-3-11-20(13-15-7-4-5-10-17(15)22-2)18(21)14-8-6-9-16(19)12-14/h3-5,7,10,14,16H,1,6,8-9,11-13,19H2,2H3/t14-,16+/m1/s1
InChIKeyGTUCBEMGZGDJHK-ZBFHGGJFSA-N
MW302.42 g/mol
LogP2.73
Rot. Bonds6

About cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide

cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide (PubChem CID 131912242) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
PubChem CID131912242
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Namecis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(Cc1ccccc1OC)C(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C18H26N2O2/c1-3-11-20(13-15-7-4-5-10-17(15)22-2)18(21)14-8-6-9-16(19)12-14/h3-5,7,10,14,16H,1,6,8-9,11-13,19H2,2H3/t14-,16+/m1/s1
InChIKeyGTUCBEMGZGDJHK-ZBFHGGJFSA-N
XLogP2.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-3-amino-N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 133113913
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119741679
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119764011
3-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119775947
3-amino-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119715374
cis-(1R,3S)-3-amino-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 154910645
cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 133109618
3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119738433
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 124685973
3-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045582
3-amino-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119719111
3-amino-N-[1-(2-methoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 63044500

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide (CID 131912242) is cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide is C=CCN(Cc1ccccc1OC)C(=O)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
The InChIKey is GTUCBEMGZGDJHK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-11-20(13-15-7-4-5-10-17(15)22-2)18(21)14-8-6-9-16(19)12-14/h3-5,7,10,14,16H,1,6,8-9,11-13,19H2,2H3/t14-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide?
cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide is sourced from PubChem (CID 131912242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).