[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride

C20H30Cl2N2O4 — CID 67720139

IUPAC[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride
SMILESCCCOCCCN1CCC(OC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.Cl
InChIInChI=1S/C20H29ClN2O4.ClH/c1-2-10-25-11-3-7-23-8-4-14(5-9-23)27-20(24)16-13-17(21)18(22)15-6-12-26-19(15)16;/h13-14H,2-12,22H2,1H3;1H
InChIKeyVRLZYQVPXUQULU-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.72
Rot. Bonds8

About [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride

[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride (PubChem CID 67720139) has the molecular formula C20H30Cl2N2O4 and a molecular weight of 433.38 g/mol. Its IUPAC name is [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride.

Molecular Properties

Compound Name[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride
PubChem CID67720139
Molecular FormulaC20H30Cl2N2O4
Molecular Weight433.38 g/mol
Exact Mass432.16
IUPAC Name[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride
SMILESCCCOCCCN1CCC(OC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.Cl
InChIInChI=1S/C20H29ClN2O4.ClH/c1-2-10-25-11-3-7-23-8-4-14(5-9-23)27-20(24)16-13-17(21)18(22)15-6-12-26-19(15)16;/h13-14H,2-12,22H2,1H3;1H
InChIKeyVRLZYQVPXUQULU-UHFFFAOYSA-N
XLogP3.72
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 142663789
oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 67606533
4-amino-5-chloro-N-[1-[3-(trideuterio(113C)methoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 121225266
4-amino-5-chloro-N-[1-[3-(trideuteriomethoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 162656583
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54151467
4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 70303119
4-amino-5-chloro-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70065587
4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid
CID 157040581
4-amino-N-[1-(3-methoxypropyl)piperidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123204755
bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride
CID 69288704

Frequently Asked Questions

What is the IUPAC name of [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride?
The IUPAC name of [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride (CID 67720139) is [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride.
What is the SMILES notation for [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride?
The canonical SMILES for [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride is CCCOCCCN1CCC(OC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.Cl.
What is the InChIKey of [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride?
The InChIKey is VRLZYQVPXUQULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4.ClH/c1-2-10-25-11-3-7-23-8-4-14(5-9-23)27-20(24)16-13-17(21)18(22)15-6-12-26-19(15)16;/h13-14H,2-12,22H2,1H3;1H.
What are the key properties of [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride?
[1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride has a molecular weight of 433.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-propoxypropyl)piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate;hydrochloride is sourced from PubChem (CID 67720139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).