trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C18H26N2O3 — CID 95294520

IUPACtrans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCCCN(Cc1ccccc1O)C(=O)CCNC(=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C18H26N2O3/c1-3-10-20(12-14-6-4-5-7-16(14)21)17(22)8-9-19-18(23)15-11-13(15)2/h4-7,13,15,21H,3,8-12H2,1-2H3,(H,19,23)/t13-,15-/m0/s1
InChIKeyCNXMJKGVFXTYAQ-ZFWWWQNUSA-N
MW318.42 g/mol
LogP2.29
Rot. Bonds8

About trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 95294520) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID95294520
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametrans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCCCN(Cc1ccccc1O)C(=O)CCNC(=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C18H26N2O3/c1-3-10-20(12-14-6-4-5-7-16(14)21)17(22)8-9-19-18(23)15-11-13(15)2/h4-7,13,15,21H,3,8-12H2,1-2H3,(H,19,23)/t13-,15-/m0/s1
InChIKeyCNXMJKGVFXTYAQ-ZFWWWQNUSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95294519
cis-(1R,2S)-N-[3-[(2,6-difluorophenyl)methyl-ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95279796
trans-(1S,2S)-N-[3-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95596952
cis-(1S,2R)-2-methyl-N-[3-oxo-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propyl]cyclopropane-1-carboxamide
CID 94625593
cis-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95287116
cis-(1R,2S)-2-methyl-N-propylcyclopropane-1-carboxamide
CID 95357811
N-benzyl-4-[(2-methylcyclopropanecarbonyl)amino]-N-propylbenzamide
CID 55651793
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
3-[methyl-[3-[(2-methylcyclopropanecarbonyl)amino]propanoyl]amino]propanoic acid
CID 60989213
N-[3-[1-hydroxypropan-2-yl(methyl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 112548158
2-N-[2-(2-methoxyphenyl)ethyl]-1-N,1-N-dipropylcyclopropane-1,2-dicarboxamide
CID 109137819
trans-(1S,2S)-N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94164156

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 95294520) is trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is CCCN(Cc1ccccc1O)C(=O)CCNC(=O)[C@H]1C[C@@H]1C.
What is the InChIKey of trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is CNXMJKGVFXTYAQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-10-20(12-14-6-4-5-7-16(14)21)17(22)8-9-19-18(23)15-11-13(15)2/h4-7,13,15,21H,3,8-12H2,1-2H3,(H,19,23)/t13-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[3-[(2-hydroxyphenyl)methyl-propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 95294520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).