methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride

C20H25ClN2O4 — CID 119951488

IUPACmethyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride
SMILESCOC(=O)CCCOc1ccc(NC(=O)CC(N)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H24N2O4.ClH/c1-25-20(24)8-5-13-26-17-11-9-16(10-12-17)22-19(23)14-18(21)15-6-3-2-4-7-15;/h2-4,6-7,9-12,18H,5,8,13-14,21H2,1H3,(H,22,23);1H
InChIKeyWABKFSKVBSUDFP-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.47
Rot. Bonds9

About methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride

methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride (PubChem CID 119951488) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride
PubChem CID119951488
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Namemethyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride
SMILESCOC(=O)CCCOc1ccc(NC(=O)CC(N)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H24N2O4.ClH/c1-25-20(24)8-5-13-26-17-11-9-16(10-12-17)22-19(23)14-18(21)15-6-3-2-4-7-15;/h2-4,6-7,9-12,18H,5,8,13-14,21H2,1H3,(H,22,23);1H
InChIKeyWABKFSKVBSUDFP-UHFFFAOYSA-N
XLogP3.47
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.47
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

3-amino-N-[4-(2-methoxyethoxy)phenyl]-3-phenylpropanamide
CID 119949874
3-amino-N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119950653
3-amino-N-[4-(cyclopropylmethoxy)phenyl]-3-phenylpropanamide
CID 119951561
(3S)-3-amino-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 101486990
methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate
CID 120500832
3-amino-N-(4-anilinophenyl)-3-phenylpropanamide
CID 57278352
3-amino-N-[3-(2-methoxyethoxy)phenyl]-3-phenylpropanamide
CID 119949876
methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
CID 119784200
3-amino-N-[3-(4-methylphenoxy)propyl]-3-phenylpropanamide
CID 119950794
methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
4-phenoxy-N-(4-propan-2-ylphenyl)butanamide
CID 21367289
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride?
The IUPAC name of methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride (CID 119951488) is methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride is COC(=O)CCCOc1ccc(NC(=O)CC(N)c2ccccc2)cc1.Cl.
What is the InChIKey of methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride?
The InChIKey is WABKFSKVBSUDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4.ClH/c1-25-20(24)8-5-13-26-17-11-9-16(10-12-17)22-19(23)14-18(21)15-6-3-2-4-7-15;/h2-4,6-7,9-12,18H,5,8,13-14,21H2,1H3,(H,22,23);1H.
What are the key properties of methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride?
methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride has a molecular weight of 392.88 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride is sourced from PubChem (CID 119951488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).