(1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride

C19H24ClNO5 — CID 110180890

IUPAC(1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride
SMILESCOc1cc(C[NH2+]C(Cc2ccccc2)C(=O)O)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C19H23NO5.ClH/c1-23-16-10-14(11-17(24-2)18(16)25-3)12-20-15(19(21)22)9-13-7-5-4-6-8-13;/h4-8,10-11,15,20H,9,12H2,1-3H3,(H,21,22);1H
InChIKeyLRCYVHNSNHEHAG-UHFFFAOYSA-N
MW381.86 g/mol
LogP-1.52
Rot. Bonds9

About (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride

(1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride (PubChem CID 110180890) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride.

Molecular Properties

Compound Name(1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride
PubChem CID110180890
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name(1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride
SMILESCOc1cc(C[NH2+]C(Cc2ccccc2)C(=O)O)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C19H23NO5.ClH/c1-23-16-10-14(11-17(24-2)18(16)25-3)12-20-15(19(21)22)9-13-7-5-4-6-8-13;/h4-8,10-11,15,20H,9,12H2,1-3H3,(H,21,22);1H
InChIKeyLRCYVHNSNHEHAG-UHFFFAOYSA-N
XLogP-1.52
TPSA81.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 888468
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol
CID 123599375
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
CID 138398701
(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311517
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid
CID 20989563
2-phenyl-N-[4-(3,4,5-trimethoxyphenyl)butan-2-yl]acetamide
CID 23739276

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride?
The IUPAC name of (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride (CID 110180890) is (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride.
What is the SMILES notation for (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride?
The canonical SMILES for (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride is COc1cc(C[NH2+]C(Cc2ccccc2)C(=O)O)cc(OC)c1OC.[Cl-].
What is the InChIKey of (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride?
The InChIKey is LRCYVHNSNHEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5.ClH/c1-23-16-10-14(11-17(24-2)18(16)25-3)12-20-15(19(21)22)9-13-7-5-4-6-8-13;/h4-8,10-11,15,20H,9,12H2,1-3H3,(H,21,22);1H.
What are the key properties of (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride?
(1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride has a molecular weight of 381.86 g/mol, XLogP of -1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride is sourced from PubChem (CID 110180890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).