N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide

C28H32ClN7O — CID 142382236

IUPACN-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)C4(c5cccc(Cl)c5)CC4)cc3/C(=N/N)NN)cc2)CC1
InChIInChI=1S/C28H32ClN7O/c1-35-13-15-36(16-14-35)23-8-5-19(6-9-23)24-10-7-22(18-25(24)26(33-30)34-31)32-27(37)28(11-12-28)20-3-2-4-21(29)17-20/h2-10,17-18H,11-16,30-31H2,1H3,(H,32,37)(H,33,34)
InChIKeyZMVHTIUAFNYFRD-UHFFFAOYSA-N
MW518.07 g/mol
LogP3.51
Rot. Bonds6

About N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide

N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 142382236) has the molecular formula C28H32ClN7O and a molecular weight of 518.07 g/mol. Its IUPAC name is N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide
PubChem CID142382236
Molecular FormulaC28H32ClN7O
Molecular Weight518.07 g/mol
Exact Mass517.24
IUPAC NameN-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)C4(c5cccc(Cl)c5)CC4)cc3/C(=N/N)NN)cc2)CC1
InChIInChI=1S/C28H32ClN7O/c1-35-13-15-36(16-14-35)23-8-5-19(6-9-23)24-10-7-22(18-25(24)26(33-30)34-31)32-27(37)28(11-12-28)20-3-2-4-21(29)17-20/h2-10,17-18H,11-16,30-31H2,1H3,(H,32,37)(H,33,34)
InChIKeyZMVHTIUAFNYFRD-UHFFFAOYSA-N
XLogP3.51
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.07
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 37049250
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CID 110439128
1-(3-chlorophenyl)-N-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 110439114
1-(3-chlorophenyl)-N-[4-(dimethylamino)phenyl]cyclopropane-1-carboxamide
CID 110439132
[1-(3-chlorophenyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 110436800
1-(3-chlorophenyl)-N-[4-(1-methylindazol-5-yl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 159582927
1-(3-chlorophenyl)-N-[4-(6-chloro-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135178723
1-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)cyclopropane-1-carboxamide
CID 110439726
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
N-(5-acetamido-2-methylphenyl)-1-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 110439155
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512
1-(3-chlorophenyl)-N-[3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide
CID 135178641

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide (CID 142382236) is N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide is CN1CCN(c2ccc(-c3ccc(NC(=O)C4(c5cccc(Cl)c5)CC4)cc3/C(=N/N)NN)cc2)CC1.
What is the InChIKey of N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is ZMVHTIUAFNYFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O/c1-35-13-15-36(16-14-35)23-8-5-19(6-9-23)24-10-7-22(18-25(24)26(33-30)34-31)32-27(37)28(11-12-28)20-3-2-4-21(29)17-20/h2-10,17-18H,11-16,30-31H2,1H3,(H,32,37)(H,33,34).
What are the key properties of N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide?
N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 518.07 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-aminocarbamohydrazonoyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142382236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).