4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

C27H27N3O3 — CID 66987318

IUPAC4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CNCCCn2ccnc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C27H27N3O3/c31-27(32)24-11-9-21(10-12-24)17-22(18-28-13-4-15-30-16-14-29-20-30)19-33-26-8-3-6-23-5-1-2-7-25(23)26/h1-3,5-12,14,16-17,20,28H,4,13,15,18-19H2,(H,31,32)
InChIKeyPAPLQBIRZGYSNJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.88
Rot. Bonds11

About 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987318) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
PubChem CID66987318
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CNCCCn2ccnc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C27H27N3O3/c31-27(32)24-11-9-21(10-12-24)17-22(18-28-13-4-15-30-16-14-29-20-30)19-33-26-8-3-6-23-5-1-2-7-25(23)26/h1-3,5-12,14,16-17,20,28H,4,13,15,18-19H2,(H,31,32)
InChIKeyPAPLQBIRZGYSNJ-UHFFFAOYSA-N
XLogP4.88
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987030
methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547222
N-hydroxy-4-[(E)-2-[(2-methoxyethylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzamide
CID 87225914
4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987208
4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987184
4-[(Z)-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 24896815
4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-naphthalen-1-yloxybut-1-enyl]benzoic acid
CID 90902592
4-[(Z)-2-[[ethyl(2-morpholin-4-ylethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987270
4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid
CID 142672562
4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid
CID 958505
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 140547245
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 91590334

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987318) is 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=C(CNCCCn2ccnc2)COc2cccc3ccccc23)cc1.
What is the InChIKey of 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The InChIKey is PAPLQBIRZGYSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c31-27(32)24-11-9-21(10-12-24)17-22(18-28-13-4-15-30-16-14-29-20-30)19-33-26-8-3-6-23-5-1-2-7-25(23)26/h1-3,5-12,14,16-17,20,28H,4,13,15,18-19H2,(H,31,32).
What are the key properties of 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 441.53 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).