cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

C22H29N3O3 — CID 133109618

IUPACcis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(CN(Cc2cccnc2)C(=O)[C@H]2CCC[C@@H](N)C2)c1OC
InChIInChI=1S/C22H29N3O3/c1-27-20-10-4-8-18(21(20)28-2)15-25(14-16-6-5-11-24-13-16)22(26)17-7-3-9-19(23)12-17/h4-6,8,10-11,13,17,19H,3,7,9,12,14-15,23H2,1-2H3/t17-,19+/m0/s1
InChIKeyJKIIQDVKKFYOOF-PKOBYXMFSA-N
MW383.49 g/mol
LogP3.15
Rot. Bonds7

About cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 133109618) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
PubChem CID133109618
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namecis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(CN(Cc2cccnc2)C(=O)[C@H]2CCC[C@@H](N)C2)c1OC
InChIInChI=1S/C22H29N3O3/c1-27-20-10-4-8-18(21(20)28-2)15-25(14-16-6-5-11-24-13-16)22(26)17-7-3-9-19(23)12-17/h4-6,8,10-11,13,17,19H,3,7,9,12,14-15,23H2,1-2H3/t17-,19+/m0/s1
InChIKeyJKIIQDVKKFYOOF-PKOBYXMFSA-N
XLogP3.15
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,3R)-3-amino-N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 133113913
(2R)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
CID 95724930
(3R)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide
CID 95046458
cis-(1R,3S)-3-amino-N-[(2-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 131912242
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092
3-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119775947
cis-(1R,3S)-3-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 166254821
3-amino-N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119759574
cis-(1R,3S)-3-amino-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 154910645
potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
CID 122204871
N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 46989447
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 1459926

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (CID 133109618) is cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is COc1cccc(CN(Cc2cccnc2)C(=O)[C@H]2CCC[C@@H](N)C2)c1OC.
What is the InChIKey of cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is JKIIQDVKKFYOOF-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-27-20-10-4-8-18(21(20)28-2)15-25(14-16-6-5-11-24-13-16)22(26)17-7-3-9-19(23)12-17/h4-6,8,10-11,13,17,19H,3,7,9,12,14-15,23H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 133109618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).