5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid

C19H24ClN3O4 — CID 67111559

IUPAC5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid
SMILESCCNC(C(=O)O)C(C)CC(C(=O)O)c1cncn1Cc1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O4/c1-3-22-17(19(26)27)12(2)7-15(18(24)25)16-9-21-11-23(16)10-13-5-4-6-14(20)8-13/h4-6,8-9,11-12,15,17,22H,3,7,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOBWTUZWWWRFYJB-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.84
Rot. Bonds10

About 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid

5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid (PubChem CID 67111559) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid.

Molecular Properties

Compound Name5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid
PubChem CID67111559
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid
SMILESCCNC(C(=O)O)C(C)CC(C(=O)O)c1cncn1Cc1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O4/c1-3-22-17(19(26)27)12(2)7-15(18(24)25)16-9-21-11-23(16)10-13-5-4-6-14(20)8-13/h4-6,8-9,11-12,15,17,22H,3,7,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOBWTUZWWWRFYJB-UHFFFAOYSA-N
XLogP2.84
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid?
The IUPAC name of 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid (CID 67111559) is 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid.
What is the SMILES notation for 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid?
The canonical SMILES for 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid is CCNC(C(=O)O)C(C)CC(C(=O)O)c1cncn1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid?
The InChIKey is OBWTUZWWWRFYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-3-22-17(19(26)27)12(2)7-15(18(24)25)16-9-21-11-23(16)10-13-5-4-6-14(20)8-13/h4-6,8-9,11-12,15,17,22H,3,7,10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid?
5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid has a molecular weight of 393.87 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid is sourced from PubChem (CID 67111559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).