trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide

C18H28N2O2 — CID 98760900

IUPACtrans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@@H]1C[C@H]1C(=O)NC[C@H](C(C)C)N(C)C
InChIInChI=1S/C18H28N2O2/c1-12(2)16(20(3)4)11-19-18(21)15-10-14(15)13-8-6-7-9-17(13)22-5/h6-9,12,14-16H,10-11H2,1-5H3,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyJPNHBXSTKDXAHI-ARFHVFGLSA-N
MW304.43 g/mol
LogP2.50
Rot. Bonds7

About trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 98760900) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID98760900
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@@H]1C[C@H]1C(=O)NC[C@H](C(C)C)N(C)C
InChIInChI=1S/C18H28N2O2/c1-12(2)16(20(3)4)11-19-18(21)15-10-14(15)13-8-6-7-9-17(13)22-5/h6-9,12,14-16H,10-11H2,1-5H3,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeyJPNHBXSTKDXAHI-ARFHVFGLSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-N-(2-hydroxy-2-phenylethyl)-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 138039139
trans-(1R,2R)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 95286253
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 111482672
N-[(2R)-2-(ethylamino)propyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 120651037
cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 95292771
(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151778
N-[2-(dimethylamino)-3-methylbutyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262629
trans-(1R,2R)-2-(2-methoxyphenyl)-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]cyclopropane-1-carboxamide
CID 166236836
N-(2-hydroxypropyl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78856114
trans-(1R,2R)-2-(2-methoxyphenyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 95321749
4-(2-methoxyphenyl)-N-(2-methylpropyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 42681001

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 98760900) is trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccccc1[C@@H]1C[C@H]1C(=O)NC[C@H](C(C)C)N(C)C.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is JPNHBXSTKDXAHI-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12(2)16(20(3)4)11-19-18(21)15-10-14(15)13-8-6-7-9-17(13)22-5/h6-9,12,14-16H,10-11H2,1-5H3,(H,19,21)/t14-,15+,16+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 304.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 98760900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).