N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide

C20H26ClN7O — CID 111205846

IUPACN-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26ClN7O/c1-22-19(27-12-14-28(15-13-27)20-24-10-3-11-25-20)23-9-2-4-18(29)26-17-7-5-16(21)6-8-17/h3,5-8,10-11H,2,4,9,12-15H2,1H3,(H,22,23)(H,26,29)
InChIKeyRFUSJRAYWCMMLX-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.25
Rot. Bonds6

About N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide

N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide (PubChem CID 111205846) has the molecular formula C20H26ClN7O and a molecular weight of 415.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
PubChem CID111205846
Molecular FormulaC20H26ClN7O
Molecular Weight415.93 g/mol
Exact Mass415.19
IUPAC NameN-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26ClN7O/c1-22-19(27-12-14-28(15-13-27)20-24-10-3-11-25-20)23-9-2-4-18(29)26-17-7-5-16(21)6-8-17/h3,5-8,10-11H,2,4,9,12-15H2,1H3,(H,22,23)(H,26,29)
InChIKeyRFUSJRAYWCMMLX-UHFFFAOYSA-N
XLogP2.25
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide
CID 111184705
N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205704
N-[4-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111207226
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
CID 111205580
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205742
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
tert-butyl N-[4-oxo-4-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]anilino]butyl]carbamate
CID 55673210
3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111207859
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111206186

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide (CID 111205846) is N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
The InChIKey is RFUSJRAYWCMMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O/c1-22-19(27-12-14-28(15-13-27)20-24-10-3-11-25-20)23-9-2-4-18(29)26-17-7-5-16(21)6-8-17/h3,5-8,10-11H,2,4,9,12-15H2,1H3,(H,22,23)(H,26,29).
What are the key properties of N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide has a molecular weight of 415.93 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide is sourced from PubChem (CID 111205846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).