(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride

C19H28ClN3O3 — CID 13289619

IUPAC(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccc(CC=C)cc2OC)CC1
InChIInChI=1S/C19H27N3O3.ClH/c1-3-4-15-5-7-16(17(13-15)24-2)25-18(23)8-6-14-9-11-22(12-10-14)19(20)21;/h3,5,7,13-14H,1,4,6,8-12H2,2H3,(H3,20,21);1H
InChIKeyKTBXGDOESIUZJT-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.14
Rot. Bonds7

About (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride

(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride (PubChem CID 13289619) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
PubChem CID13289619
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccc(CC=C)cc2OC)CC1
InChIInChI=1S/C19H27N3O3.ClH/c1-3-4-15-5-7-16(17(13-15)24-2)25-18(23)8-6-14-9-11-22(12-10-14)19(20)21;/h3,5,7,13-14H,1,4,6,8-12H2,2H3,(H3,20,21);1H
InChIKeyKTBXGDOESIUZJT-UHFFFAOYSA-N
XLogP3.14
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 119645236
(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 13188154
(2-methoxy-4-prop-2-enylphenyl) (2S)-pyrrolidine-2-carboxylate
CID 142526411
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
CID 67325524
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
CID 88995763

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride (CID 13289619) is (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride is Cl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccc(CC=C)cc2OC)CC1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The InChIKey is KTBXGDOESIUZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.ClH/c1-3-4-15-5-7-16(17(13-15)24-2)25-18(23)8-6-14-9-11-22(12-10-14)19(20)21;/h3,5,7,13-14H,1,4,6,8-12H2,2H3,(H3,20,21);1H.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 13289619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).