cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide

C19H29N3O — CID 124685790

IUPACcis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C19H29N3O/c1-21(19(23)15-8-6-9-17(20)13-15)14-16-7-2-3-10-18(16)22-11-4-5-12-22/h2-3,7,10,15,17H,4-6,8-9,11-14,20H2,1H3/t15-,17+/m1/s1
InChIKeyBHTRAIWDDROFTJ-WBVHZDCISA-N
MW315.46 g/mol
LogP2.76
Rot. Bonds4

About cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide

cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 124685790) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID124685790
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Namecis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C19H29N3O/c1-21(19(23)15-8-6-9-17(20)13-15)14-16-7-2-3-10-18(16)22-11-4-5-12-22/h2-3,7,10,15,17H,4-6,8-9,11-14,20H2,1H3/t15-,17+/m1/s1
InChIKeyBHTRAIWDDROFTJ-WBVHZDCISA-N
XLogP2.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 124685812
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-N-methyl-1-N-phenyl-3-N-[(2-pyrrolidin-1-ylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 17447922
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 77091258
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119836304
4-N-methyl-1-N-phenyl-4-N-[(2-pyrrolidin-1-ylphenyl)methyl]piperidine-1,4-dicarboxamide
CID 9361588
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51233290
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686979
trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686974
cis-(1S,2R)-2-(2-fluorophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopropane-1-carboxamide
CID 52544642
trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124685000

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide (CID 124685790) is cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide is CN(Cc1ccccc1N1CCCC1)C(=O)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is BHTRAIWDDROFTJ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H29N3O/c1-21(19(23)15-8-6-9-17(20)13-15)14-16-7-2-3-10-18(16)22-11-4-5-12-22/h2-3,7,10,15,17H,4-6,8-9,11-14,20H2,1H3/t15-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 2.76, 4 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-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 124685790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).