4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide

C25H35ClN4O3 — CID 55744394

IUPAC4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)NCc2ccc(N3CCN(CC)CC3)nc2)cc1OCC
InChIInChI=1S/C25H35ClN4O3/c1-4-7-14-33-24-21(26)15-20(16-22(24)32-6-3)25(31)28-18-19-8-9-23(27-17-19)30-12-10-29(5-2)11-13-30/h8-9,15-17H,4-7,10-14,18H2,1-3H3,(H,28,31)
InChIKeyAACLAERTHHITPR-UHFFFAOYSA-N
MW475.03 g/mol
LogP4.38
Rot. Bonds11

About 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide

4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide (PubChem CID 55744394) has the molecular formula C25H35ClN4O3 and a molecular weight of 475.03 g/mol. Its IUPAC name is 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
PubChem CID55744394
Molecular FormulaC25H35ClN4O3
Molecular Weight475.03 g/mol
Exact Mass474.24
IUPAC Name4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
SMILESCCCCOc1c(Cl)cc(C(=O)NCc2ccc(N3CCN(CC)CC3)nc2)cc1OCC
InChIInChI=1S/C25H35ClN4O3/c1-4-7-14-33-24-21(26)15-20(16-22(24)32-6-3)25(31)28-18-19-8-9-23(27-17-19)30-12-10-29(5-2)11-13-30/h8-9,15-17H,4-7,10-14,18H2,1-3H3,(H,28,31)
InChIKeyAACLAERTHHITPR-UHFFFAOYSA-N
XLogP4.38
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-propan-2-ylbenzamide
CID 55744551
3-chloro-5-ethoxy-4-propoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55483903
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methoxybenzamide
CID 11638950
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55744150
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(5-methoxypentyl)urea
CID 86870917
4-butoxy-3-chloro-5-ethoxy-N-(2-hydroxyethyl)benzamide
CID 78783545
4-ethoxy-3-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735122
3-chloro-5-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-4-propoxybenzamide
CID 51305983
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide
CID 51954145
4-butoxy-3-chloro-5-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55866715
3,5-dimethoxy-4-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
CID 31007571

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide (CID 55744394) is 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide is CCCCOc1c(Cl)cc(C(=O)NCc2ccc(N3CCN(CC)CC3)nc2)cc1OCC.
What is the InChIKey of 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide?
The InChIKey is AACLAERTHHITPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O3/c1-4-7-14-33-24-21(26)15-20(16-22(24)32-6-3)25(31)28-18-19-8-9-23(27-17-19)30-12-10-29(5-2)11-13-30/h8-9,15-17H,4-7,10-14,18H2,1-3H3,(H,28,31).
What are the key properties of 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide?
4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide has a molecular weight of 475.03 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-chloro-5-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 55744394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).