methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride

C16H25ClN2O3 — CID 119701299

IUPACmethyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCNC(=O)Cc1ccc(N)cc1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-21-16(20)6-4-2-3-5-11-18-15(19)12-13-7-9-14(17)10-8-13;/h7-10H,2-6,11-12,17H2,1H3,(H,18,19);1H
InChIKeyMUVBTNVJQGAGAK-UHFFFAOYSA-N
MW328.84 g/mol
LogP2.47
Rot. Bonds9

About methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride

methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride (PubChem CID 119701299) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride
PubChem CID119701299
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Namemethyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCNC(=O)Cc1ccc(N)cc1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-21-16(20)6-4-2-3-5-11-18-15(19)12-13-7-9-14(17)10-8-13;/h7-10H,2-6,11-12,17H2,1H3,(H,18,19);1H
InChIKeyMUVBTNVJQGAGAK-UHFFFAOYSA-N
XLogP2.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
methyl 6-[(5-amino-2-methylbenzoyl)amino]hexanoate;hydrochloride
CID 120617889
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 7-[(5-amino-2-methylbenzoyl)amino]heptanoate
CID 120619661
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
2-(4-aminophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119855399
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
2-(4-aminophenyl)-N-(5-piperidin-1-ylpentyl)acetamide;dihydrochloride
CID 119885427
2-(4-aminophenyl)-N-hex-5-ynylacetamide
CID 106208123
methyl 6-[(5-methylfuran-2-carbonyl)amino]hexanoate
CID 43404643

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride?
The IUPAC name of methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride (CID 119701299) is methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride.
What is the SMILES notation for methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride?
The canonical SMILES for methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride is COC(=O)CCCCCCNC(=O)Cc1ccc(N)cc1.Cl.
What is the InChIKey of methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride?
The InChIKey is MUVBTNVJQGAGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-21-16(20)6-4-2-3-5-11-18-15(19)12-13-7-9-14(17)10-8-13;/h7-10H,2-6,11-12,17H2,1H3,(H,18,19);1H.
What are the key properties of methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride?
methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride is sourced from PubChem (CID 119701299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).