2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide

C20H29NO4 — CID 51272726

IUPAC2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
SMILESCOc1cc(CNC(=O)C2C(C=C(C)C)C2(C)C)cc(OC)c1OC
InChIInChI=1S/C20H29NO4/c1-12(2)8-14-17(20(14,3)4)19(22)21-11-13-9-15(23-5)18(25-7)16(10-13)24-6/h8-10,14,17H,11H2,1-7H3,(H,21,22)
InChIKeyFCKCHFBKHIWYIN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.57
Rot. Bonds7

About 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide

2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 51272726) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
PubChem CID51272726
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
SMILESCOc1cc(CNC(=O)C2C(C=C(C)C)C2(C)C)cc(OC)c1OC
InChIInChI=1S/C20H29NO4/c1-12(2)8-14-17(20(14,3)4)19(22)21-11-13-9-15(23-5)18(25-7)16(10-13)24-6/h8-10,14,17H,11H2,1-7H3,(H,21,22)
InChIKeyFCKCHFBKHIWYIN-UHFFFAOYSA-N
XLogP3.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.57
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

N-[(2-methoxy-4-pyridinyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18167464
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119691568
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 927580
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119691567
2,2-dichloro-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 46613000
(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 25396191
1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
CID 115172248
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
2-(2-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 51292245
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide (CID 51272726) is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide is COc1cc(CNC(=O)C2C(C=C(C)C)C2(C)C)cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is FCKCHFBKHIWYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-12(2)8-14-17(20(14,3)4)19(22)21-11-13-9-15(23-5)18(25-7)16(10-13)24-6/h8-10,14,17H,11H2,1-7H3,(H,21,22).
What are the key properties of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51272726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).