cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide

C16H26N4O — CID 100616125

IUPACcis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)NC[C@H](C)c2nncn2C)C1(C)C
InChIInChI=1S/C16H26N4O/c1-10(2)7-12-13(16(12,4)5)15(21)17-8-11(3)14-19-18-9-20(14)6/h7,9,11-13H,8H2,1-6H3,(H,17,21)/t11-,12+,13-/m0/s1
InChIKeyQRPGJVDJTWWNNR-XQQFMLRXSA-N
MW290.41 g/mol
LogP2.27
Rot. Bonds5

About cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide

cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 100616125) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
PubChem CID100616125
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Namecis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)NC[C@H](C)c2nncn2C)C1(C)C
InChIInChI=1S/C16H26N4O/c1-10(2)7-12-13(16(12,4)5)15(21)17-8-11(3)14-19-18-9-20(14)6/h7,9,11-13H,8H2,1-6H3,(H,17,21)/t11-,12+,13-/m0/s1
InChIKeyQRPGJVDJTWWNNR-XQQFMLRXSA-N
XLogP2.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 94122498
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 47014967
2-methyl-4-(2-methylpropyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazole-5-carboxamide
CID 119037284
4-chloro-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 119037288
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 102556748
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 27146998
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 51272726
3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole
CID 131021393
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 99810914
tert-butyl N-[2-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]carbamate
CID 97022054
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 31317091
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 31317098

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide (CID 100616125) is cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@@H](C(=O)NC[C@H](C)c2nncn2C)C1(C)C.
What is the InChIKey of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is QRPGJVDJTWWNNR-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H26N4O/c1-10(2)7-12-13(16(12,4)5)15(21)17-8-11(3)14-19-18-9-20(14)6/h7,9,11-13H,8H2,1-6H3,(H,17,21)/t11-,12+,13-/m0/s1.
What are the key properties of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 100616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).