3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide

C29H39Cl2N5O — CID 68889038

IUPAC3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide
SMILESCC1CN(/C(=N\[C@@H]2CCCC[C@H]2C)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1
InChIInChI=1S/C29H39Cl2N5O/c1-18-6-4-5-7-27(18)35-29(36-16-19(2)33-20(3)17-36)34-23-11-8-21(9-12-23)25(15-28(32)37)24-13-10-22(30)14-26(24)31/h8-14,18-20,25,27,33H,4-7,15-17H2,1-3H3,(H2,32,37)(H,34,35)/t18-,19?,20?,25?,27-/m1/s1
InChIKeyGZTNLOOFKMIRJZ-CLLPLPNKSA-N
MW544.57 g/mol
LogP6.03
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide

3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide (PubChem CID 68889038) has the molecular formula C29H39Cl2N5O and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide
PubChem CID68889038
Molecular FormulaC29H39Cl2N5O
Molecular Weight544.57 g/mol
Exact Mass543.25
IUPAC Name3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide
SMILESCC1CN(/C(=N\[C@@H]2CCCC[C@H]2C)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1
InChIInChI=1S/C29H39Cl2N5O/c1-18-6-4-5-7-27(18)35-29(36-16-19(2)33-20(3)17-36)34-23-11-8-21(9-12-23)25(15-28(32)37)24-13-10-22(30)14-26(24)31/h8-14,18-20,25,27,33H,4-7,15-17H2,1-3H3,(H2,32,37)(H,34,35)/t18-,19?,20?,25?,27-/m1/s1
InChIKeyGZTNLOOFKMIRJZ-CLLPLPNKSA-N
XLogP6.03
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 56.03
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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Related Compounds

3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2S)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide
CID 68890731
3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide
CID 68892451
3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide
CID 68889535
3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide
CID 68891505
3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide
CID 68956025
3-[4-[[N-cyclohexyl-C-[(3S)-3-propylpiperazin-1-yl]carbonimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
CID 68891912
3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide
CID 87613606
5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide
CID 174486191
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
CID 152769274
(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70897696
(3R,5S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70819649
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8594454

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide (CID 68889038) is 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide is CC1CN(/C(=N\[C@@H]2CCCC[C@H]2C)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The InChIKey is GZTNLOOFKMIRJZ-CLLPLPNKSA-N. The full InChI is InChI=1S/C29H39Cl2N5O/c1-18-6-4-5-7-27(18)35-29(36-16-19(2)33-20(3)17-36)34-23-11-8-21(9-12-23)25(15-28(32)37)24-13-10-22(30)14-26(24)31/h8-14,18-20,25,27,33H,4-7,15-17H2,1-3H3,(H2,32,37)(H,34,35)/t18-,19?,20?,25?,27-/m1/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide has a molecular weight of 544.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]carbonimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 68889038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).