methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride

C16H23ClN2O3 — CID 18690273

IUPACmethyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/c1ccc(NC(=O)CCCCCN)cc1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-21-16(20)11-8-13-6-9-14(10-7-13)18-15(19)5-3-2-4-12-17;/h6-11H,2-5,12,17H2,1H3,(H,18,19);1H/b11-8+;
InChIKeyZSSSQHBIYLVEPV-YGCVIUNWSA-N
MW326.82 g/mol
LogP2.75
Rot. Bonds8

About methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride

methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride (PubChem CID 18690273) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride
PubChem CID18690273
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Namemethyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/c1ccc(NC(=O)CCCCCN)cc1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-21-16(20)11-8-13-6-9-14(10-7-13)18-15(19)5-3-2-4-12-17;/h6-11H,2-5,12,17H2,1H3,(H,18,19);1H/b11-8+;
InChIKeyZSSSQHBIYLVEPV-YGCVIUNWSA-N
XLogP2.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate
CID 89214973
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
6-amino-N-[4-(carbamoylamino)phenyl]hexanamide
CID 43711108
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
7-amino-N-[4-(2-methoxyphenoxy)phenyl]heptanamide;hydrochloride
CID 119697280
4-(6-aminohexanoylamino)benzamide
CID 24702559
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
4-amino-N-[4-(propanoylamino)phenyl]butanamide;hydrochloride
CID 119296184
7-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]heptanamide;hydrochloride
CID 119709277
7-amino-N-(3-bromo-4-methylphenyl)heptanamide;hydrochloride
CID 119704606

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride (CID 18690273) is methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride is COC(=O)/C=C/c1ccc(NC(=O)CCCCCN)cc1.Cl.
What is the InChIKey of methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride?
The InChIKey is ZSSSQHBIYLVEPV-YGCVIUNWSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-21-16(20)11-8-13-6-9-14(10-7-13)18-15(19)5-3-2-4-12-17;/h6-11H,2-5,12,17H2,1H3,(H,18,19);1H/b11-8+;.
What are the key properties of methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride?
methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 18690273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).