4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C20H30ClN3O4 — CID 70303119

IUPAC4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOC(CCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1)OC
InChIInChI=1S/C20H30ClN3O4/c1-26-17(27-2)5-9-24-7-3-13(4-8-24)12-23-20(25)15-11-16(21)18(22)14-6-10-28-19(14)15/h11,13,17H,3-10,12,22H2,1-2H3,(H,23,25)
InChIKeyBIJPFGFQCQGLQH-UHFFFAOYSA-N
MW411.93 g/mol
LogP2.31
Rot. Bonds8

About 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 70303119) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID70303119
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOC(CCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1)OC
InChIInChI=1S/C20H30ClN3O4/c1-26-17(27-2)5-9-24-7-3-13(4-8-24)12-23-20(25)15-11-16(21)18(22)14-6-10-28-19(14)15/h11,13,17H,3-10,12,22H2,1-2H3,(H,23,25)
InChIKeyBIJPFGFQCQGLQH-UHFFFAOYSA-N
XLogP2.31
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-6-chloro-N-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 67365957
5-amino-6-chloro-N-[[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 53357053
4-amino-5-chloro-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70065587
2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid
CID 141247867
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
CID 59510499
CID 59510499
4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
CID 122455062
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-(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-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706362

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 70303119) is 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is COC(CCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1)OC.
What is the InChIKey of 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is BIJPFGFQCQGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-26-17(27-2)5-9-24-7-3-13(4-8-24)12-23-20(25)15-11-16(21)18(22)14-6-10-28-19(14)15/h11,13,17H,3-10,12,22H2,1-2H3,(H,23,25).
What are the key properties of 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 70303119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).