benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C25H26N2O3 — CID 67254134

IUPACbenzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1ccc(OCC2Cc3ccccc3N(C(=O)OCc3ccccc3)C2)c(N)c1
InChIInChI=1S/C25H26N2O3/c1-18-11-12-24(22(26)13-18)29-17-20-14-21-9-5-6-10-23(21)27(15-20)25(28)30-16-19-7-3-2-4-8-19/h2-13,20H,14-17,26H2,1H3
InChIKeyLZRDCBPCLLOIQK-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.97
Rot. Bonds5

About benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 67254134) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID67254134
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namebenzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1ccc(OCC2Cc3ccccc3N(C(=O)OCc3ccccc3)C2)c(N)c1
InChIInChI=1S/C25H26N2O3/c1-18-11-12-24(22(26)13-18)29-17-20-14-21-9-5-6-10-23(21)27(15-20)25(28)30-16-19-7-3-2-4-8-19/h2-13,20H,14-17,26H2,1H3
InChIKeyLZRDCBPCLLOIQK-UHFFFAOYSA-N
XLogP4.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid
CID 77325549
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67625561
benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70086052
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
benzyl 2-[(E)-1-(4-methylphenyl)sulfonylprop-1-en-2-yl]-2,3-dihydroindole-1-carboxylate
CID 102122697
benzyl (3R)-3-carboxyoxy-3,4-dihydro-2H-quinoline-1-carboxylate;morpholine-4-carboxamide
CID 67754957
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 67254134) is benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is Cc1ccc(OCC2Cc3ccccc3N(C(=O)OCc3ccccc3)C2)c(N)c1.
What is the InChIKey of benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LZRDCBPCLLOIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18-11-12-24(22(26)13-18)29-17-20-14-21-9-5-6-10-23(21)27(15-20)25(28)30-16-19-7-3-2-4-8-19/h2-13,20H,14-17,26H2,1H3.
What are the key properties of benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 67254134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).