methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride

C23H22ClNO2 — CID 67288685

IUPACmethyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1C#CCNC(C)c1cccc2ccccc12.Cl
InChIInChI=1S/C23H21NO2.ClH/c1-17(20-15-7-11-18-9-3-5-13-21(18)20)24-16-8-12-19-10-4-6-14-22(19)23(25)26-2;/h3-7,9-11,13-15,17,24H,16H2,1-2H3;1H
InChIKeyLKPJGZZYSCSZMH-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.75
Rot. Bonds4

About methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride

methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride (PubChem CID 67288685) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
PubChem CID67288685
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Namemethyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1C#CCNC(C)c1cccc2ccccc12.Cl
InChIInChI=1S/C23H21NO2.ClH/c1-17(20-15-7-11-18-9-3-5-13-21(18)20)24-16-8-12-19-10-4-6-14-22(19)23(25)26-2;/h3-7,9-11,13-15,17,24H,16H2,1-2H3;1H
InChIKeyLKPJGZZYSCSZMH-UHFFFAOYSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetyl]amino]benzoate
CID 9397461
methyl 2-[4-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]phenoxy]acetate
CID 67287385
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid
CID 67288005
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
N-[2-(1-naphthalen-1-ylethylamino)ethyl]methanesulfonamide
CID 43208119
methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate
CID 59562870
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203454
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
N-tert-butyl-2-(1-naphthalen-1-ylethylamino)acetamide
CID 78913257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride (CID 67288685) is methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride is COC(=O)c1ccccc1C#CCNC(C)c1cccc2ccccc12.Cl.
What is the InChIKey of methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride?
The InChIKey is LKPJGZZYSCSZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2.ClH/c1-17(20-15-7-11-18-9-3-5-13-21(18)20)24-16-8-12-19-10-4-6-14-22(19)23(25)26-2;/h3-7,9-11,13-15,17,24H,16H2,1-2H3;1H.
What are the key properties of methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride?
methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride is sourced from PubChem (CID 67288685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).