N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C17H25N3O2 — CID 119994993

IUPACN-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NCCCN1CCNCC1)C1OCCc2ccccc21
InChIInChI=1S/C17H25N3O2/c21-17(19-7-3-10-20-11-8-18-9-12-20)16-15-5-2-1-4-14(15)6-13-22-16/h1-2,4-5,16,18H,3,6-13H2,(H,19,21)
InChIKeyLBDATBRLSNXUET-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.71
Rot. Bonds5

About N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide

N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 119994993) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID119994993
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NCCCN1CCNCC1)C1OCCc2ccccc21
InChIInChI=1S/C17H25N3O2/c21-17(19-7-3-10-20-11-8-18-9-12-20)16-15-5-2-1-4-14(15)6-13-22-16/h1-2,4-5,16,18H,3,6-13H2,(H,19,21)
InChIKeyLBDATBRLSNXUET-UHFFFAOYSA-N
XLogP0.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,3-dihydroindol-1-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 102560490
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213825
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 55084255
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714899
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]morpholine-2-carboxamide;dihydrochloride
CID 119851357
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
N-(2-piperazin-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119447753
1-methyl-6-oxo-2-phenyl-N-(3-piperazin-1-ylpropyl)piperidine-3-carboxamide
CID 119392654

Frequently Asked Questions

What is the IUPAC name of N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 119994993) is N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(NCCCN1CCNCC1)C1OCCc2ccccc21.
What is the InChIKey of N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is LBDATBRLSNXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c21-17(19-7-3-10-20-11-8-18-9-12-20)16-15-5-2-1-4-14(15)6-13-22-16/h1-2,4-5,16,18H,3,6-13H2,(H,19,21).
What are the key properties of N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 119994993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).