3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide

C22H25N5O3 — CID 78904885

IUPAC3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide
SMILESCOc1ccc(C(CC(=O)NCc2ccc(-n3ccnc3C)nc2)NC(C)=O)cc1
InChIInChI=1S/C22H25N5O3/c1-15-23-10-11-27(15)21-9-4-17(13-24-21)14-25-22(29)12-20(26-16(2)28)18-5-7-19(30-3)8-6-18/h4-11,13,20H,12,14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyFXTVNBSHEBOVOR-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.47
Rot. Bonds8

About 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide

3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide (PubChem CID 78904885) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide
PubChem CID78904885
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide
SMILESCOc1ccc(C(CC(=O)NCc2ccc(-n3ccnc3C)nc2)NC(C)=O)cc1
InChIInChI=1S/C22H25N5O3/c1-15-23-10-11-27(15)21-9-4-17(13-24-21)14-25-22(29)12-20(26-16(2)28)18-5-7-19(30-3)8-6-18/h4-11,13,20H,12,14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyFXTVNBSHEBOVOR-UHFFFAOYSA-N
XLogP2.47
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 51954210
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 47353927
3-acetamido-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78805890
3-acetamido-3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134057816
3-acetamido-N-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 42925936
(3S)-3-acetamido-N-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 29491645
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 51950942
1-(4-methoxyphenyl)-2,5-dimethyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrole-3-carboxamide
CID 166191414
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111291953
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)acetamide
CID 87023045
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111272439
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-2-(3-methylphenoxy)acetamide
CID 87023050

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide (CID 78904885) is 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide is COc1ccc(C(CC(=O)NCc2ccc(-n3ccnc3C)nc2)NC(C)=O)cc1.
What is the InChIKey of 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide?
The InChIKey is FXTVNBSHEBOVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-23-10-11-27(15)21-9-4-17(13-24-21)14-25-22(29)12-20(26-16(2)28)18-5-7-19(30-3)8-6-18/h4-11,13,20H,12,14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide?
3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide has a molecular weight of 407.47 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 78904885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).