N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide

C26H29ClN4O4 — CID 166635939

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide
SMILESCOCCOc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1
InChIInChI=1S/C26H29ClN4O4/c1-18(32)29-12-11-28-16-19-9-10-24(30-17-19)31-26(33)23-8-4-7-22(25(23)27)20-5-3-6-21(15-20)35-14-13-34-2/h3-10,15,17,28H,11-14,16H2,1-2H3,(H,29,32)(H,30,31,33)
InChIKeyJXGGIKWTYCTNFW-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.91
Rot. Bonds12

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide (PubChem CID 166635939) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide
PubChem CID166635939
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide
SMILESCOCCOc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1
InChIInChI=1S/C26H29ClN4O4/c1-18(32)29-12-11-28-16-19-9-10-24(30-17-19)31-26(33)23-8-4-7-22(25(23)27)20-5-3-6-21(15-20)35-14-13-34-2/h3-10,15,17,28H,11-14,16H2,1-2H3,(H,29,32)(H,30,31,33)
InChIKeyJXGGIKWTYCTNFW-UHFFFAOYSA-N
XLogP3.91
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide (CID 166635939) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide is COCCOc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide?
The InChIKey is JXGGIKWTYCTNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-18(32)29-12-11-28-16-19-9-10-24(30-17-19)31-26(33)23-8-4-7-22(25(23)27)20-5-3-6-21(15-20)35-14-13-34-2/h3-10,15,17,28H,11-14,16H2,1-2H3,(H,29,32)(H,30,31,33).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide has a molecular weight of 497.00 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(2-methoxyethoxy)phenyl]benzamide is sourced from PubChem (CID 166635939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).