N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

C21H24ClF2N5O — CID 89290913

IUPACN-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(N)=N/c1ccc(F)cc1F
InChIInChI=1S/C21H24ClF2N5O/c1-13(2)19-12-28(21(30)26-16-6-3-14(22)4-7-16)9-10-29(19)20(25)27-18-8-5-15(23)11-17(18)24/h3-8,11,13,19H,9-10,12H2,1-2H3,(H2,25,27)(H,26,30)
InChIKeyAXPOQYHHJPLNLD-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.44
Rot. Bonds3

About N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 89290913) has the molecular formula C21H24ClF2N5O and a molecular weight of 435.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID89290913
Molecular FormulaC21H24ClF2N5O
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC NameN-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(N)=N/c1ccc(F)cc1F
InChIInChI=1S/C21H24ClF2N5O/c1-13(2)19-12-28(21(30)26-16-6-3-14(22)4-7-16)9-10-29(19)20(25)27-18-8-5-15(23)11-17(18)24/h3-8,11,13,19H,9-10,12H2,1-2H3,(H2,25,27)(H,26,30)
InChIKeyAXPOQYHHJPLNLD-UHFFFAOYSA-N
XLogP4.44
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 89290875
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689677
N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689938
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 95065411
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689960
N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59690148
N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)butyl]piperazine-1-carboxamide
CID 70476697
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 159024960
4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689603

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 89290913) is N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(N)=N/c1ccc(F)cc1F.
What is the InChIKey of N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is AXPOQYHHJPLNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N5O/c1-13(2)19-12-28(21(30)26-16-6-3-14(22)4-7-16)9-10-29(19)20(25)27-18-8-5-15(23)11-17(18)24/h3-8,11,13,19H,9-10,12H2,1-2H3,(H2,25,27)(H,26,30).
What are the key properties of N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 435.91 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 89290913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).