3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide

C28H38ClN5O — CID 68891505

IUPAC3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide
SMILESCC1CN(/C(=N\C2CCCCC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3)cc2)CC(C)N1
InChIInChI=1S/C28H38ClN5O/c1-19-17-34(18-20(2)31-19)28(32-24-6-4-3-5-7-24)33-25-14-10-22(11-15-25)26(16-27(30)35)21-8-12-23(29)13-9-21/h8-15,19-20,24,26,31H,3-7,16-18H2,1-2H3,(H2,30,35)(H,32,33)
InChIKeyWBLKZAQGGREFRH-UHFFFAOYSA-N
MW496.10 g/mol
LogP5.13
Rot. Bonds6

About 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide

3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide (PubChem CID 68891505) has the molecular formula C28H38ClN5O and a molecular weight of 496.10 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide
PubChem CID68891505
Molecular FormulaC28H38ClN5O
Molecular Weight496.10 g/mol
Exact Mass495.28
IUPAC Name3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide
SMILESCC1CN(/C(=N\C2CCCCC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3)cc2)CC(C)N1
InChIInChI=1S/C28H38ClN5O/c1-19-17-34(18-20(2)31-19)28(32-24-6-4-3-5-7-24)33-25-14-10-22(11-15-25)26(16-27(30)35)21-8-12-23(29)13-9-21/h8-15,19-20,24,26,31H,3-7,16-18H2,1-2H3,(H2,30,35)(H,32,33)
InChIKeyWBLKZAQGGREFRH-UHFFFAOYSA-N
XLogP5.13
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.10
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide (CID 68891505) is 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide is CC1CN(/C(=N\C2CCCCC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3)cc2)CC(C)N1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide?
The InChIKey is WBLKZAQGGREFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O/c1-19-17-34(18-20(2)31-19)28(32-24-6-4-3-5-7-24)33-25-14-10-22(11-15-25)26(16-27(30)35)21-8-12-23(29)13-9-21/h8-15,19-20,24,26,31H,3-7,16-18H2,1-2H3,(H2,30,35)(H,32,33).
What are the key properties of 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide?
3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide has a molecular weight of 496.10 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 68891505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).