4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide

C25H31Cl2N5O2 — CID 58258690

IUPAC4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(CNC1CCCCC1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C25H31Cl2N5O2/c26-21-7-4-8-22(27)24(21)30-25(34)32-15-13-31(14-16-32)20-11-9-19(10-12-20)29-23(33)17-28-18-5-2-1-3-6-18/h4,7-12,18,28H,1-3,5-6,13-17H2,(H,29,33)(H,30,34)
InChIKeySFCNSEQKERZDCZ-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.21
Rot. Bonds6

About 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide

4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 58258690) has the molecular formula C25H31Cl2N5O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
PubChem CID58258690
Molecular FormulaC25H31Cl2N5O2
Molecular Weight504.46 g/mol
Exact Mass503.19
IUPAC Name4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(CNC1CCCCC1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C25H31Cl2N5O2/c26-21-7-4-8-22(27)24(21)30-25(34)32-15-13-31(14-16-32)20-11-9-19(10-12-20)29-23(33)17-28-18-5-2-1-3-6-18/h4,7-12,18,28H,1-3,5-6,13-17H2,(H,29,33)(H,30,34)
InChIKeySFCNSEQKERZDCZ-UHFFFAOYSA-N
XLogP5.21
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-6-methylphenyl)-4-[4-(cyclohexylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 91221530
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 70863115
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
4-[4-[(2-cyclohexylacetyl)amino]phenyl]-N-(2,6-dichlorophenyl)piperidine-1-carboxamide
CID 58258445
N-(4-chlorophenyl)-2-(cyclohexylamino)acetamide
CID 788648
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439
3-(cyclopentylamino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109013734
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (CID 58258690) is 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is O=C(CNC1CCCCC1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is SFCNSEQKERZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O2/c26-21-7-4-8-22(27)24(21)30-25(34)32-15-13-31(14-16-32)20-11-9-19(10-12-20)29-23(33)17-28-18-5-2-1-3-6-18/h4,7-12,18,28H,1-3,5-6,13-17H2,(H,29,33)(H,30,34).
What are the key properties of 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58258690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).