ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide

C22H30N2O3 — CID 144881131

IUPACethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC.CCC(C)C(=O)Cc1ccc(Cc2cncc(C(=O)NCO)c2)cc1
InChIInChI=1S/C20H24N2O3.C2H6/c1-3-14(2)19(24)10-16-6-4-15(5-7-16)8-17-9-18(12-21-11-17)20(25)22-13-23;1-2/h4-7,9,11-12,14,23H,3,8,10,13H2,1-2H3,(H,22,25);1-2H3
InChIKeyLASZKIFHPXIIQI-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.54
Rot. Bonds8

About ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide

ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 144881131) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID144881131
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nameethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC.CCC(C)C(=O)Cc1ccc(Cc2cncc(C(=O)NCO)c2)cc1
InChIInChI=1S/C20H24N2O3.C2H6/c1-3-14(2)19(24)10-16-6-4-15(5-7-16)8-17-9-18(12-21-11-17)20(25)22-13-23;1-2/h4-7,9,11-12,14,23H,3,8,10,13H2,1-2H3,(H,22,25);1-2H3
InChIKeyLASZKIFHPXIIQI-UHFFFAOYSA-N
XLogP3.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
CID 123673356
3-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 47231705
N-[(5-amino-3-methylpyrazin-2-yl)methyl]-5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212500
5-[(4-fluorophenyl)methyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 124958838
5-bromo-N-(3-bromo-2-methylpropyl)pyridine-3-carboxamide
CID 114313414
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
N-(2-methylpropyl)-5-phenylpyridine-3-carboxamide
CID 42845323
5-N-butan-2-yl-3-N-(4-ethylphenyl)pyridine-3,5-dicarboxamide
CID 109102383
5-N-butan-2-yl-3-N-butylpyridine-3,5-dicarboxamide
CID 109101912
5-hydroxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pyridine-3-carboxamide
CID 63860622
4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538521
N-[(6-chloronaphthalen-2-yl)methyl]-5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212256

Frequently Asked Questions

What is the IUPAC name of ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide (CID 144881131) is ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide is CC.CCC(C)C(=O)Cc1ccc(Cc2cncc(C(=O)NCO)c2)cc1.
What is the InChIKey of ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is LASZKIFHPXIIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C2H6/c1-3-14(2)19(24)10-16-6-4-15(5-7-16)8-17-9-18(12-21-11-17)20(25)22-13-23;1-2/h4-7,9,11-12,14,23H,3,8,10,13H2,1-2H3,(H,22,25);1-2H3.
What are the key properties of ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide?
ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 370.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(hydroxymethyl)-5-[[4-(3-methyl-2-oxopentyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).