3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide

C29H39Cl2N5O — CID 68891912

IUPAC3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
SMILESCCC[C@H]1CN(/C(=N\C2CCCCC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C29H39Cl2N5O/c1-2-6-24-19-36(16-15-33-24)29(34-22-7-4-3-5-8-22)35-23-12-9-20(10-13-23)26(18-28(32)37)25-14-11-21(30)17-27(25)31/h9-14,17,22,24,26,33H,2-8,15-16,18-19H2,1H3,(H2,32,37)(H,34,35)/t24-,26?/m0/s1
InChIKeyRNYYSRQKFCFADN-QSAPEBAKSA-N
MW544.57 g/mol
LogP6.18
Rot. Bonds8

About 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide

3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide (PubChem CID 68891912) has the molecular formula C29H39Cl2N5O and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
PubChem CID68891912
Molecular FormulaC29H39Cl2N5O
Molecular Weight544.57 g/mol
Exact Mass543.25
IUPAC Name3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
SMILESCCC[C@H]1CN(/C(=N\C2CCCCC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C29H39Cl2N5O/c1-2-6-24-19-36(16-15-33-24)29(34-22-7-4-3-5-8-22)35-23-12-9-20(10-13-23)26(18-28(32)37)25-14-11-21(30)17-27(25)31/h9-14,17,22,24,26,33H,2-8,15-16,18-19H2,1H3,(H2,32,37)(H,34,35)/t24-,26?/m0/s1
InChIKeyRNYYSRQKFCFADN-QSAPEBAKSA-N
XLogP6.18
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 56.18
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-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?
The IUPAC name of 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide (CID 68891912) is 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide is CCC[C@H]1CN(/C(=N\C2CCCCC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1.
What is the InChIKey of 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?
The InChIKey is RNYYSRQKFCFADN-QSAPEBAKSA-N. The full InChI is InChI=1S/C29H39Cl2N5O/c1-2-6-24-19-36(16-15-33-24)29(34-22-7-4-3-5-8-22)35-23-12-9-20(10-13-23)26(18-28(32)37)25-14-11-21(30)17-27(25)31/h9-14,17,22,24,26,33H,2-8,15-16,18-19H2,1H3,(H2,32,37)(H,34,35)/t24-,26?/m0/s1.
What are the key properties of 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?
3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide has a molecular weight of 544.57 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 68891912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).