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

C18H24ClN5O3 — CID 169325707

IUPAC4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(N=[N+]=[N-])c3c2OCC3)CC1
InChIInChI=1S/C18H24ClN5O3/c1-26-9-2-6-24-7-3-12(4-8-24)21-18(25)14-11-15(19)16(22-23-20)13-5-10-27-17(13)14/h11-12H,2-10H2,1H3,(H,21,25)
InChIKeyHBHYJDGYKYKMIX-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.45
Rot. Bonds7

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

4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 169325707) has the molecular formula C18H24ClN5O3 and a molecular weight of 393.88 g/mol. Its IUPAC name is 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID169325707
Molecular FormulaC18H24ClN5O3
Molecular Weight393.88 g/mol
Exact Mass393.16
IUPAC Name4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(N=[N+]=[N-])c3c2OCC3)CC1
InChIInChI=1S/C18H24ClN5O3/c1-26-9-2-6-24-7-3-12(4-8-24)21-18(25)14-11-15(19)16(22-23-20)13-5-10-27-17(13)14/h11-12H,2-10H2,1H3,(H,21,25)
InChIKeyHBHYJDGYKYKMIX-UHFFFAOYSA-N
XLogP3.45
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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
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
5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168608767
4-amino-N-[1-(3-methoxypropyl)piperidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123204755
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-amino-5-bromo-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;butanedioic acid
CID 171381207
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-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
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 69401210

Frequently Asked Questions

What is the IUPAC name of 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 169325707) is 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COCCCN1CCC(NC(=O)c2cc(Cl)c(N=[N+]=[N-])c3c2OCC3)CC1.
What is the InChIKey of 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is HBHYJDGYKYKMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O3/c1-26-9-2-6-24-7-3-12(4-8-24)21-18(25)14-11-15(19)16(22-23-20)13-5-10-27-17(13)14/h11-12H,2-10H2,1H3,(H,21,25).
What are the key properties of 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 169325707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).