[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate

C25H29N3O4 — CID 24595021

IUPAC[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCC(=O)NC(c2ccccc2)c2nccn2C)cc1
InChIInChI=1S/C25H29N3O4/c1-3-4-8-17-31-21-13-11-20(12-14-21)25(30)32-18-22(29)27-23(19-9-6-5-7-10-19)24-26-15-16-28(24)2/h5-7,9-16,23H,3-4,8,17-18H2,1-2H3,(H,27,29)
InChIKeyZSJUVXQHIPRPAL-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.05
Rot. Bonds11

About [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate

[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate (PubChem CID 24595021) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate
PubChem CID24595021
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCC(=O)NC(c2ccccc2)c2nccn2C)cc1
InChIInChI=1S/C25H29N3O4/c1-3-4-8-17-31-21-13-11-20(12-14-21)25(30)32-18-22(29)27-23(19-9-6-5-7-10-19)24-26-15-16-28(24)2/h5-7,9-16,23H,3-4,8,17-18H2,1-2H3,(H,27,29)
InChIKeyZSJUVXQHIPRPAL-UHFFFAOYSA-N
XLogP4.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 41470771
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 24596887
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 24590070
2-(2-fluorophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25367645
2-(3-fluorophenoxy)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 17395739
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-naphthalen-1-yloxyacetamide
CID 17446536
4-[4-[[(1-methylimidazol-2-yl)-phenylmethyl]carbamoyl]phenoxy]benzamide
CID 56545477
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 24590066
2-hydroxyethyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 79349483
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate?
The IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate (CID 24595021) is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate.
What is the SMILES notation for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate?
The canonical SMILES for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCC(=O)NC(c2ccccc2)c2nccn2C)cc1.
What is the InChIKey of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate?
The InChIKey is ZSJUVXQHIPRPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-4-8-17-31-21-13-11-20(12-14-21)25(30)32-18-22(29)27-23(19-9-6-5-7-10-19)24-26-15-16-28(24)2/h5-7,9-16,23H,3-4,8,17-18H2,1-2H3,(H,27,29).
What are the key properties of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate?
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate has a molecular weight of 435.52 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate is sourced from PubChem (CID 24595021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).