cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide

C22H23Cl2N3O — CID 7329409

IUPACcis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccccc1/N=N/c1ccc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1C
InChIInChI=1S/C22H23Cl2N3O/c1-13-7-5-6-8-17(13)26-27-18-10-9-15(11-14(18)2)25-21(28)20-16(12-19(23)24)22(20,3)4/h5-12,16,20H,1-4H3,(H,25,28)/b27-26+/t16-,20+/m0/s1
InChIKeyRMCWHDHXBHEBHF-PJOFKPAXSA-N
MW416.35 g/mol
LogP7.25
Rot. Bonds5

About cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide

cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 7329409) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID7329409
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Namecis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccccc1/N=N/c1ccc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1C
InChIInChI=1S/C22H23Cl2N3O/c1-13-7-5-6-8-17(13)26-27-18-10-9-15(11-14(18)2)25-21(28)20-16(12-19(23)24)22(20,3)4/h5-12,16,20H,1-4H3,(H,25,28)/b27-26+/t16-,20+/m0/s1
InChIKeyRMCWHDHXBHEBHF-PJOFKPAXSA-N
XLogP7.25
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-N-(3-chloro-4-methylphenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 706303
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691
3-(2,2-dichloroethenyl)-N-(3,4-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 4021409
cis-(1S,3R)-N-(4-bromophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 1368388
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 678125
cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 678124
4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 7453301
cis-(1R,3S)-N-(2-chlorophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 677652
2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 6920406
2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 3571392
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 674063
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 11403391

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide (CID 7329409) is cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide is Cc1ccccc1/N=N/c1ccc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1C.
What is the InChIKey of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is RMCWHDHXBHEBHF-PJOFKPAXSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-13-7-5-6-8-17(13)26-27-18-10-9-15(11-14(18)2)25-21(28)20-16(12-19(23)24)22(20,3)4/h5-12,16,20H,1-4H3,(H,25,28)/b27-26+/t16-,20+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide?
cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 416.35 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 7329409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).