N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide

C22H34N5O2+ — CID 138514010

IUPACN-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide
SMILESCCCCN(CCCC)C(=O)Nc1ccc(C)c(NC(=O)c2n(C)cc[n+]2C)c1
InChIInChI=1S/C22H33N5O2/c1-6-8-12-27(13-9-7-2)22(29)23-18-11-10-17(3)19(16-18)24-20(28)21-25(4)14-15-26(21)5/h10-11,14-16H,6-9,12-13H2,1-5H3,(H-,23,24,28,29)/p+1
InChIKeyBKGABNWZZGIZLB-UHFFFAOYSA-O
MW400.55 g/mol
LogP3.84
Rot. Bonds9

About N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide

N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide (PubChem CID 138514010) has the molecular formula C22H34N5O2+ and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide
PubChem CID138514010
Molecular FormulaC22H34N5O2+
Molecular Weight400.55 g/mol
Exact Mass400.27
IUPAC NameN-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide
SMILESCCCCN(CCCC)C(=O)Nc1ccc(C)c(NC(=O)c2n(C)cc[n+]2C)c1
InChIInChI=1S/C22H33N5O2/c1-6-8-12-27(13-9-7-2)22(29)23-18-11-10-17(3)19(16-18)24-20(28)21-25(4)14-15-26(21)5/h10-11,14-16H,6-9,12-13H2,1-5H3,(H-,23,24,28,29)/p+1
InChIKeyBKGABNWZZGIZLB-UHFFFAOYSA-O
XLogP3.84
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide?
The IUPAC name of N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide (CID 138514010) is N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide.
What is the SMILES notation for N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide?
The canonical SMILES for N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide is CCCCN(CCCC)C(=O)Nc1ccc(C)c(NC(=O)c2n(C)cc[n+]2C)c1.
What is the InChIKey of N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide?
The InChIKey is BKGABNWZZGIZLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N5O2/c1-6-8-12-27(13-9-7-2)22(29)23-18-11-10-17(3)19(16-18)24-20(28)21-25(4)14-15-26(21)5/h10-11,14-16H,6-9,12-13H2,1-5H3,(H-,23,24,28,29)/p+1.
What are the key properties of N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide?
N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide is sourced from PubChem (CID 138514010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).