N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide

C15H18N2O2 — CID 63284588

IUPACN-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESN#CCCCCNC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H18N2O2/c16-8-4-1-5-9-17-15(18)13-10-12-6-2-3-7-14(12)19-11-13/h2-3,6-7,13H,1,4-5,9-11H2,(H,17,18)
InChIKeyGMOHZKBKLZQCOP-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.05
Rot. Bonds5

About N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 63284588) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID63284588
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESN#CCCCCNC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H18N2O2/c16-8-4-1-5-9-17-15(18)13-10-12-6-2-3-7-14(12)19-11-13/h2-3,6-7,13H,1,4-5,9-11H2,(H,17,18)
InChIKeyGMOHZKBKLZQCOP-UHFFFAOYSA-N
XLogP2.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578122
(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95644954
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64867410
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
N-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578144

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 63284588) is N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide is N#CCCCCNC(=O)C1COc2ccccc2C1.
What is the InChIKey of N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is GMOHZKBKLZQCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-8-4-1-5-9-17-15(18)13-10-12-6-2-3-7-14(12)19-11-13/h2-3,6-7,13H,1,4-5,9-11H2,(H,17,18).
What are the key properties of N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 63284588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).