N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide

C26H29N3O2 — CID 47785477

IUPACN-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)CC(C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H29N3O2/c1-3-21-11-13-22(14-12-21)18-29(19-23-8-7-15-27-17-23)25(30)16-20(2)28-26(31)24-9-5-4-6-10-24/h4-15,17,20H,3,16,18-19H2,1-2H3,(H,28,31)
InChIKeyWZXLNDQSBBQJOT-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.38
Rot. Bonds9

About N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide

N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide (PubChem CID 47785477) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
PubChem CID47785477
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)CC(C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H29N3O2/c1-3-21-11-13-22(14-12-21)18-29(19-23-8-7-15-27-17-23)25(30)16-20(2)28-26(31)24-9-5-4-6-10-24/h4-15,17,20H,3,16,18-19H2,1-2H3,(H,28,31)
InChIKeyWZXLNDQSBBQJOT-UHFFFAOYSA-N
XLogP4.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]-3-[(2R)-1-methoxypropan-2-yl]-1-(pyridin-3-ylmethyl)urea
CID 95283557
N-[4-[ethyl(2-phenylethyl)amino]-4-oxobutan-2-yl]benzamide
CID 75807602
N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-thiophen-3-ylpropanamide
CID 39952479
N-benzyl-N-ethyl-3-pyridin-3-ylbutanamide
CID 110648244
N-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutan-2-yl]benzamide
CID 78855760
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
CID 5128589
4-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(2R)-1-pyridin-3-ylpropan-2-yl]benzamide
CID 125440095
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991
N-[(4-ethylphenyl)methyl]-3-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 55595750
methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608966
N-[(4-ethylphenyl)methyl]-3-(4-oxo-3H-quinazolin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 135993476
N-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzamide
CID 110743929

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide (CID 47785477) is N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide is CCc1ccc(CN(Cc2cccnc2)C(=O)CC(C)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide?
The InChIKey is WZXLNDQSBBQJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-3-21-11-13-22(14-12-21)18-29(19-23-8-7-15-27-17-23)25(30)16-20(2)28-26(31)24-9-5-4-6-10-24/h4-15,17,20H,3,16,18-19H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide?
N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 47785477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).