4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C18H26ClN3O4 — CID 88883107

IUPAC4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCC(OC)[N+]1([O-])CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIInChI=1S/C18H26ClN3O4/c1-3-15(25-2)22(24)7-4-11(5-8-22)21-18(23)13-10-14(19)16(20)12-6-9-26-17(12)13/h10-11,15H,3-9,20H2,1-2H3,(H,21,23)
InChIKeyMVKXDVMMVOSMCS-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.45
Rot. Bonds5

About 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 88883107) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID88883107
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Name4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCC(OC)[N+]1([O-])CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIInChI=1S/C18H26ClN3O4/c1-3-15(25-2)22(24)7-4-11(5-8-22)21-18(23)13-10-14(19)16(20)12-6-9-26-17(12)13/h10-11,15H,3-9,20H2,1-2H3,(H,21,23)
InChIKeyMVKXDVMMVOSMCS-UHFFFAOYSA-N
XLogP2.45
TPSA96.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70071593
prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
CID 130302528
4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54178667
5-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 19783274
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-[1-(dimethylamino)cyclohexyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 139719681
4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 122491424
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-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 15235717

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 88883107) is 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is CCC(OC)[N+]1([O-])CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.
What is the InChIKey of 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is MVKXDVMMVOSMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-3-15(25-2)22(24)7-4-11(5-8-22)21-18(23)13-10-14(19)16(20)12-6-9-26-17(12)13/h10-11,15H,3-9,20H2,1-2H3,(H,21,23).
What are the key properties of 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 88883107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).