N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide

C23H25BrN2O — CID 3717957

IUPACN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)NN=CC(Br)=Cc2ccccc2)cc1
InChIInChI=1S/C23H25BrN2O/c1-23(2,3)18-11-9-17(10-12-18)20-14-21(20)22(27)26-25-15-19(24)13-16-7-5-4-6-8-16/h4-13,15,20-21H,14H2,1-3H3,(H,26,27)
InChIKeyPJCUCTNFONXPRO-UHFFFAOYSA-N
MW425.37 g/mol
LogP5.63
Rot. Bonds5

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide (PubChem CID 3717957) has the molecular formula C23H25BrN2O and a molecular weight of 425.37 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
PubChem CID3717957
Molecular FormulaC23H25BrN2O
Molecular Weight425.37 g/mol
Exact Mass424.12
IUPAC NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)NN=CC(Br)=Cc2ccccc2)cc1
InChIInChI=1S/C23H25BrN2O/c1-23(2,3)18-11-9-17(10-12-18)20-14-21(20)22(27)26-25-15-19(24)13-16-7-5-4-6-8-16/h4-13,15,20-21H,14H2,1-3H3,(H,26,27)
InChIKeyPJCUCTNFONXPRO-UHFFFAOYSA-N
XLogP5.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]cyclopropane-1-carboxamide
CID 7334379
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766218
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 136774398
2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135684745
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766222
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide (CID 3717957) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2CC2C(=O)NN=CC(Br)=Cc2ccccc2)cc1.
What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The InChIKey is PJCUCTNFONXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O/c1-23(2,3)18-11-9-17(10-12-18)20-14-21(20)22(27)26-25-15-19(24)13-16-7-5-4-6-8-16/h4-13,15,20-21H,14H2,1-3H3,(H,26,27).
What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 3717957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).