N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C21H28N4O4 — CID 3205151

IUPACN'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H28N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyLZBCOAQLQBHGQP-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.58
Rot. Bonds11

About N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3205151) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3205151
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H28N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyLZBCOAQLQBHGQP-UHFFFAOYSA-N
XLogP2.58
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(4-fluorophenyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205158
N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901792
N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 3204981
N'-[(2-chlorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204785
N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
CID 40901649
1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-(3-methylbutyl)urea
CID 86999017
N'-[(1S)-1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901759
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204818
3-[furan-2-ylmethyl(methylsulfonyl)amino]-N-(3-methylbutyl)propanamide
CID 113138509
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204817
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
N'-(2-ethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205189

Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3205151) is N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CC(C)CCNC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is LZBCOAQLQBHGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 400.48 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).