4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide

C23H28N4O4 — CID 155265005

IUPAC4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide
SMILESC=C(CCNC(=O)c1cc(CNC(C)=O)ccn1)NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C23H28N4O4/c1-15-5-6-20(11-16(15)2)31-14-22(29)27-17(3)7-9-25-23(30)21-12-19(8-10-24-21)13-26-18(4)28/h5-6,8,10-12H,3,7,9,13-14H2,1-2,4H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyXQKLKXWQKPMVDA-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.16
Rot. Bonds10

About 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide

4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide (PubChem CID 155265005) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide
PubChem CID155265005
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide
SMILESC=C(CCNC(=O)c1cc(CNC(C)=O)ccn1)NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C23H28N4O4/c1-15-5-6-20(11-16(15)2)31-14-22(29)27-17(3)7-9-25-23(30)21-12-19(8-10-24-21)13-26-18(4)28/h5-6,8,10-12H,3,7,9,13-14H2,1-2,4H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyXQKLKXWQKPMVDA-UHFFFAOYSA-N
XLogP2.16
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-3-enyl]-4-(2-hydroxyethyl)pyridine-2-carboxamide
CID 155264607
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 155265040
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]-5-ethyl-1,2-oxazole-3-carboxamide
CID 155264555
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-methylpyridine-2-carboxamide
CID 170000150
2-(diethylamino)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]butanamide
CID 155265108
4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pent-4-enamide
CID 138736196
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-3-enyl]-5-ethylpyridine-2-carboxamide
CID 155264541
4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]pent-4-enamide
CID 138736740
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-3-enyl]-2-methyl-1,3-oxazole-5-carboxamide
CID 155265150
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5,6-dimethylpyrazine-2-carboxamide
CID 155264535
2-[6-(acetamidomethyl)naphthalen-2-yl]oxy-N-(2-hydroxyethyl)acetamide
CID 54108187
N-benzyl-4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpent-4-enamide
CID 138736713

Frequently Asked Questions

What is the IUPAC name of 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide?
The IUPAC name of 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide (CID 155265005) is 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide is C=C(CCNC(=O)c1cc(CNC(C)=O)ccn1)NC(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide?
The InChIKey is XQKLKXWQKPMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15-5-6-20(11-16(15)2)31-14-22(29)27-17(3)7-9-25-23(30)21-12-19(8-10-24-21)13-26-18(4)28/h5-6,8,10-12H,3,7,9,13-14H2,1-2,4H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide?
4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetamidomethyl)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 155265005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).