N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide

C21H21N3O2 — CID 170510996

IUPACN-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2cccc(C(=O)NCc3ccc4c(c3)CCCO4)c2)cn1
InChIInChI=1S/C21H21N3O2/c1-24-14-19(13-23-24)16-4-2-5-18(11-16)21(25)22-12-15-7-8-20-17(10-15)6-3-9-26-20/h2,4-5,7-8,10-11,13-14H,3,6,9,12H2,1H3,(H,22,25)
InChIKeyJJYYJHPSUDWZLO-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.34
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide

N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide (PubChem CID 170510996) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide
PubChem CID170510996
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2cccc(C(=O)NCc3ccc4c(c3)CCCO4)c2)cn1
InChIInChI=1S/C21H21N3O2/c1-24-14-19(13-23-24)16-4-2-5-18(11-16)21(25)22-12-15-7-8-20-17(10-15)6-3-9-26-20/h2,4-5,7-8,10-11,13-14H,3,6,9,12H2,1H3,(H,22,25)
InChIKeyJJYYJHPSUDWZLO-UHFFFAOYSA-N
XLogP3.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066
N-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)benzamide
CID 110486267
3-acetamido-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110795014
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134369599
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 110480964
1-[3-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910642
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
3-fluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121196339
N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-methylsulfanylbenzamide
CID 121022535
N-tert-butyl-3-(1-methylpyrazol-4-yl)benzamide
CID 110486270
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 122563750
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide (CID 170510996) is N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide is Cn1cc(-c2cccc(C(=O)NCc3ccc4c(c3)CCCO4)c2)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is JJYYJHPSUDWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24-14-19(13-23-24)16-4-2-5-18(11-16)21(25)22-12-15-7-8-20-17(10-15)6-3-9-26-20/h2,4-5,7-8,10-11,13-14H,3,6,9,12H2,1H3,(H,22,25).
What are the key properties of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide?
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 347.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 170510996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).