1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C22H23N3O4 — CID 143600348

IUPAC1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCC2)c(OCCn2ccnc2)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-15-13-18(20(26)24-22(21(27)28)7-4-8-22)19(17-6-3-2-5-16(15)17)29-12-11-25-10-9-23-14-25/h2-3,5-6,9-10,13-14H,4,7-8,11-12H2,1H3,(H,24,26)(H,27,28)
InChIKeyPLYDNTHWZMABML-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.16
Rot. Bonds7

About 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid

1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 143600348) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID143600348
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCC2)c(OCCn2ccnc2)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-15-13-18(20(26)24-22(21(27)28)7-4-8-22)19(17-6-3-2-5-16(15)17)29-12-11-25-10-9-23-14-25/h2-3,5-6,9-10,13-14H,4,7-8,11-12H2,1H3,(H,24,26)(H,27,28)
InChIKeyPLYDNTHWZMABML-UHFFFAOYSA-N
XLogP3.16
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 143600348) is 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1cc(C(=O)NC2(C(=O)O)CCC2)c(OCCn2ccnc2)c2ccccc12.
What is the InChIKey of 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is PLYDNTHWZMABML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-13-18(20(26)24-22(21(27)28)7-4-8-22)19(17-6-3-2-5-16(15)17)29-12-11-25-10-9-23-14-25/h2-3,5-6,9-10,13-14H,4,7-8,11-12H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-imidazol-1-ylethoxy)-4-methylnaphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 143600348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).