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

C19H29ClN4O3 — CID 54151467

IUPAC4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCO[C@H]1CN(CCCCN)CC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C19H29ClN4O3/c1-26-16-11-24(7-3-2-6-21)8-4-15(16)23-19(25)13-10-14(20)17(22)12-5-9-27-18(12)13/h10,15-16H,2-9,11,21-22H2,1H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyOIAOIHIWQZDYER-CVEARBPZSA-N
MW396.92 g/mol
LogP1.42
Rot. Bonds7

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

4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 54151467) has the molecular formula C19H29ClN4O3 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID54151467
Molecular FormulaC19H29ClN4O3
Molecular Weight396.92 g/mol
Exact Mass396.19
IUPAC Name4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCO[C@H]1CN(CCCCN)CC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C19H29ClN4O3/c1-26-16-11-24(7-3-2-6-21)8-4-15(16)23-19(25)13-10-14(20)17(22)12-5-9-27-18(12)13/h10,15-16H,2-9,11,21-22H2,1H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyOIAOIHIWQZDYER-CVEARBPZSA-N
XLogP1.42
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 51.42
H-Bond Donors ≤ 53
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

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-[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
4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54178667
bis(4-amino-5-chloro-N-[(3R,4S)-3-methoxy-1-(4-oxopentyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide);hydrate
CID 131718804
2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid
CID 67563298
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
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-[1-[3-(trideuterio(113C)methoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 121225266
4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 18929982
5-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 19783274

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide (CID 54151467) is 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide is CO[C@H]1CN(CCCCN)CC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OCC2.
What is the InChIKey of 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is OIAOIHIWQZDYER-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29ClN4O3/c1-26-16-11-24(7-3-2-6-21)8-4-15(16)23-19(25)13-10-14(20)17(22)12-5-9-27-18(12)13/h10,15-16H,2-9,11,21-22H2,1H3,(H,23,25)/t15-,16+/m1/s1.
What are the key properties of 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 54151467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).