N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide

C21H30ClN5O — CID 130431340

IUPACN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCCc1cccc(N2CCN(CCCCNC(=O)c3ncc(C)[nH]3)CC2)c1Cl
InChIInChI=1S/C21H30ClN5O/c1-3-17-7-6-8-18(19(17)22)27-13-11-26(12-14-27)10-5-4-9-23-21(28)20-24-15-16(2)25-20/h6-8,15H,3-5,9-14H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyJSFQLFQOTKBFHL-UHFFFAOYSA-N
MW403.96 g/mol
LogP3.27
Rot. Bonds8

About N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide

N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 130431340) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID130431340
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCCc1cccc(N2CCN(CCCCNC(=O)c3ncc(C)[nH]3)CC2)c1Cl
InChIInChI=1S/C21H30ClN5O/c1-3-17-7-6-8-18(19(17)22)27-13-11-26(12-14-27)10-5-4-9-23-21(28)20-24-15-16(2)25-20/h6-8,15H,3-5,9-14H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyJSFQLFQOTKBFHL-UHFFFAOYSA-N
XLogP3.27
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide (CID 130431340) is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide is CCc1cccc(N2CCN(CCCCNC(=O)c3ncc(C)[nH]3)CC2)c1Cl.
What is the InChIKey of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is JSFQLFQOTKBFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-3-17-7-6-8-18(19(17)22)27-13-11-26(12-14-27)10-5-4-9-23-21(28)20-24-15-16(2)25-20/h6-8,15H,3-5,9-14H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 403.96 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 130431340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).