4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C28H37Cl2N5O — CID 11249545

IUPAC4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@@H]1CN[C@@H](C)CN1/C(=N\C1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H37Cl2N5O/c1-19-18-35(20(2)17-32-19)28(33-24-6-4-3-5-7-24)34-25-12-9-22(10-13-25)27(36)31-15-14-21-8-11-23(29)16-26(21)30/h8-13,16,19-20,24,32H,3-7,14-15,17-18H2,1-2H3,(H,31,36)(H,33,34)/t19-,20+/m0/s1
InChIKeyLKFLMXAGXFBGSV-VQTJNVASSA-N
MW530.54 g/mol
LogP5.75
Rot. Bonds6

About 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11249545) has the molecular formula C28H37Cl2N5O and a molecular weight of 530.54 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11249545
Molecular FormulaC28H37Cl2N5O
Molecular Weight530.54 g/mol
Exact Mass529.24
IUPAC Name4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@@H]1CN[C@@H](C)CN1/C(=N\C1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H37Cl2N5O/c1-19-18-35(20(2)17-32-19)28(33-24-6-4-3-5-7-24)34-25-12-9-22(10-13-25)27(36)31-15-14-21-8-11-23(29)16-26(21)30/h8-13,16,19-20,24,32H,3-7,14-15,17-18H2,1-2H3,(H,31,36)(H,33,34)/t19-,20+/m0/s1
InChIKeyLKFLMXAGXFBGSV-VQTJNVASSA-N
XLogP5.75
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.75
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 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11249545) is 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is C[C@@H]1CN[C@@H](C)CN1/C(=N\C1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is LKFLMXAGXFBGSV-VQTJNVASSA-N. The full InChI is InChI=1S/C28H37Cl2N5O/c1-19-18-35(20(2)17-32-19)28(33-24-6-4-3-5-7-24)34-25-12-9-22(10-13-25)27(36)31-15-14-21-8-11-23(29)16-26(21)30/h8-13,16,19-20,24,32H,3-7,14-15,17-18H2,1-2H3,(H,31,36)(H,33,34)/t19-,20+/m0/s1.
What are the key properties of 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 530.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11249545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).