4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide

C26H29ClN4O2 — CID 10004678

IUPAC4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)c2ccc(CCl)cc2)c2ccccn2)CC1
InChIInChI=1S/C26H29ClN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-13H,14-20H2,1H3
InChIKeyKLOBRFWPXGYONN-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.30
Rot. Bonds8

About 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide

4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide (PubChem CID 10004678) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
PubChem CID10004678
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)c2ccc(CCl)cc2)c2ccccn2)CC1
InChIInChI=1S/C26H29ClN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-13H,14-20H2,1H3
InChIKeyKLOBRFWPXGYONN-UHFFFAOYSA-N
XLogP4.30
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide (CID 10004678) is 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide is COc1ccccc1N1CCN(CCN(C(=O)c2ccc(CCl)cc2)c2ccccn2)CC1.
What is the InChIKey of 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
The InChIKey is KLOBRFWPXGYONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-13H,14-20H2,1H3.
What are the key properties of 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide?
4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide has a molecular weight of 465.00 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 10004678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).