2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane

C19H25N3O5 — CID 23373448

IUPAC2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
SMILESCCCCCC.O=C(O)Cn1cnc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C13H11N3O5.C6H14/c17-11(18)6-16-5-10(14-7-16)15-12(19)8-3-1-2-4-9(8)13(20)21;1-3-5-6-4-2/h1-5,7H,6H2,(H,15,19)(H,17,18)(H,20,21);3-6H2,1-2H3
InChIKeyFOMQIVMMMVCEBD-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.50
Rot. Bonds8

About 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane

2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane (PubChem CID 23373448) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane.

Molecular Properties

Compound Name2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
PubChem CID23373448
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
SMILESCCCCCC.O=C(O)Cn1cnc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C13H11N3O5.C6H14/c17-11(18)6-16-5-10(14-7-16)15-12(19)8-3-1-2-4-9(8)13(20)21;1-3-5-6-4-2/h1-5,7H,6H2,(H,15,19)(H,17,18)(H,20,21);3-6H2,1-2H3
InChIKeyFOMQIVMMMVCEBD-UHFFFAOYSA-N
XLogP3.50
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
CID 23373469
2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid
CID 23373443
2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
CID 67769947
decane;phthalic acid
CID 158763790
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid
CID 23373471
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-aminoacetic acid;1-chloropentane;phthalic acid
CID 175042010
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane?
The IUPAC name of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane (CID 23373448) is 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane.
What is the SMILES notation for 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane?
The canonical SMILES for 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane is CCCCCC.O=C(O)Cn1cnc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane?
The InChIKey is FOMQIVMMMVCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5.C6H14/c17-11(18)6-16-5-10(14-7-16)15-12(19)8-3-1-2-4-9(8)13(20)21;1-3-5-6-4-2/h1-5,7H,6H2,(H,15,19)(H,17,18)(H,20,21);3-6H2,1-2H3.
What are the key properties of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane?
2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane has a molecular weight of 375.43 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane is sourced from PubChem (CID 23373448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).