cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide

C18H28FN3O — CID 124885891

IUPACcis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C18H28FN3O/c1-21(2)10-11-22(13-14-6-8-16(19)9-7-14)18(23)15-4-3-5-17(20)12-15/h6-9,15,17H,3-5,10-13,20H2,1-2H3/t15-,17+/m1/s1
InChIKeyBYBAUSKAUWDQAY-WBVHZDCISA-N
MW321.44 g/mol
LogP2.23
Rot. Bonds6

About cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide

cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 124885891) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID124885891
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Namecis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C18H28FN3O/c1-21(2)10-11-22(13-14-6-8-16(19)9-7-14)18(23)15-4-3-5-17(20)12-15/h6-9,15,17H,3-5,10-13,20H2,1-2H3/t15-,17+/m1/s1
InChIKeyBYBAUSKAUWDQAY-WBVHZDCISA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119875092
N-benzyl-N-[2-(dimethylamino)ethyl]cyclobutanecarboxamide
CID 78811308
N-ethyl-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
CID 91410350
3-amino-N-(3-amino-3-oxopropyl)-N-benzylcyclohexane-1-carboxamide
CID 119696818
3-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 55135498
N,N-bis[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 110190860
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
3-(2-cyclopentylethyl)-1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912931
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119741679
3-amino-N-[4-[(dimethylamino)methyl]phenyl]cyclohexane-1-carboxamide
CID 63041991
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 81126278

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide (CID 124885891) is cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide is CN(C)CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is BYBAUSKAUWDQAY-WBVHZDCISA-N. The full InChI is InChI=1S/C18H28FN3O/c1-21(2)10-11-22(13-14-6-8-16(19)9-7-14)18(23)15-4-3-5-17(20)12-15/h6-9,15,17H,3-5,10-13,20H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 321.44 g/mol, XLogP of 2.23, 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-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 124885891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).