5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide

C23H25ClN6O3 — CID 168608767

IUPAC5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(NC(C#N)=C(C#N)C#N)c3c2OCC3)CC1
InChIInChI=1S/C23H25ClN6O3/c1-32-9-2-6-30-7-3-16(4-8-30)28-23(31)18-11-19(24)21(17-5-10-33-22(17)18)29-20(14-27)15(12-25)13-26/h11,16,29H,2-10H2,1H3,(H,28,31)
InChIKeyQIIVVLDLIOIXJX-UHFFFAOYSA-N
MW468.95 g/mol
LogP2.74
Rot. Bonds8

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

5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 168608767) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID168608767
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(NC(C#N)=C(C#N)C#N)c3c2OCC3)CC1
InChIInChI=1S/C23H25ClN6O3/c1-32-9-2-6-30-7-3-16(4-8-30)28-23(31)18-11-19(24)21(17-5-10-33-22(17)18)29-20(14-27)15(12-25)13-26/h11,16,29H,2-10H2,1H3,(H,28,31)
InChIKeyQIIVVLDLIOIXJX-UHFFFAOYSA-N
XLogP2.74
TPSA134.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169358238
5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168582616
4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169325707
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
5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168518175
4-amino-N-[1-(3-methoxypropyl)piperidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123204755
5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169376307
4-amino-5-bromo-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;butanedioic acid
CID 171381207
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-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid
CID 157040581
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 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide (CID 168608767) is 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide is COCCCN1CCC(NC(=O)c2cc(Cl)c(NC(C#N)=C(C#N)C#N)c3c2OCC3)CC1.
What is the InChIKey of 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is QIIVVLDLIOIXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-32-9-2-6-30-7-3-16(4-8-30)28-23(31)18-11-19(24)21(17-5-10-33-22(17)18)29-20(14-27)15(12-25)13-26/h11,16,29H,2-10H2,1H3,(H,28,31).
What are the key properties of 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide?
5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 468.95 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 168608767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).