N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide

C21H30N2O2 — CID 38256775

IUPACN-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)C1(C)C
InChIInChI=1S/C21H30N2O2/c1-13(2)12-16-17(21(16,6)7)19(25)22-15-10-8-14(9-11-15)18(24)23-20(3,4)5/h8-12,16-17H,1-7H3,(H,22,25)(H,23,24)/t16-,17-/m1/s1
InChIKeyNUCDAUJKXVEABC-IAGOWNOFSA-N
MW342.48 g/mol
LogP4.39
Rot. Bonds4

About N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide

N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 38256775) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID38256775
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)C1(C)C
InChIInChI=1S/C21H30N2O2/c1-13(2)12-16-17(21(16,6)7)19(25)22-15-10-8-14(9-11-15)18(24)23-20(3,4)5/h8-12,16-17H,1-7H3,(H,22,25)(H,23,24)/t16-,17-/m1/s1
InChIKeyNUCDAUJKXVEABC-IAGOWNOFSA-N
XLogP4.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 47014952
4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 7453301
trans-(1S,3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 31859421
N-(3-acetamidophenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18150617
methyl N-[4-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]phenyl]-N-methylcarbamate
CID 71886670
N-[4-(2-amino-2-oxoethoxy)phenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 4920320
3-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 18151220
cis-(1S,3R)-N-(4-bromophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 1368388
cis-(1R,3R)-N-(2,5-dimethylphenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 27146525
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 42924020
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691
trans-(1R,3S)-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 38781722

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide (CID 38256775) is N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide is CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)C1(C)C.
What is the InChIKey of N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is NUCDAUJKXVEABC-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-13(2)12-16-17(21(16,6)7)19(25)22-15-10-8-14(9-11-15)18(24)23-20(3,4)5/h8-12,16-17H,1-7H3,(H,22,25)(H,23,24)/t16-,17-/m1/s1.
What are the key properties of N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide?
N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 342.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 38256775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).