4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C15H20ClN3O3 — CID 54178667

IUPAC4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C15H20ClN3O3/c1-21-12-7-18-4-2-11(12)19-15(20)9-6-10(16)13(17)8-3-5-22-14(8)9/h6,11-12,18H,2-5,7,17H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyPAFSMERYCXZJQT-NEPJUHHUSA-N
MW325.80 g/mol
LogP0.96
Rot. Bonds3

About 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 54178667) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID54178667
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C15H20ClN3O3/c1-21-12-7-18-4-2-11(12)19-15(20)9-6-10(16)13(17)8-3-5-22-14(8)9/h6,11-12,18H,2-5,7,17H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyPAFSMERYCXZJQT-NEPJUHHUSA-N
XLogP0.96
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-(3-methoxypiperidin-4-yl)-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 15839755
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-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706362
4-amino-5-chloro-N-[1-(1-methoxypropyl)-1-oxidopiperidin-1-ium-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 88883107
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
ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate
CID 18929989
4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 19968371
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
4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232530
4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18929974
5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-phenoxybenzamide
CID 67928776
prop-2-enyl 4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
CID 130302528

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 54178667) is 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is CO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OCC2.
What is the InChIKey of 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is PAFSMERYCXZJQT-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-21-12-7-18-4-2-11(12)19-15(20)9-6-10(16)13(17)8-3-5-22-14(8)9/h6,11-12,18H,2-5,7,17H2,1H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 54178667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).