N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide

C25H27ClN4O4 — CID 166630654

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)cc1OC
InChIInChI=1S/C25H27ClN4O4/c1-16(31)28-12-11-27-14-17-7-10-23(29-15-17)30-25(32)20-6-4-5-19(24(20)26)18-8-9-21(33-2)22(13-18)34-3/h4-10,13,15,27H,11-12,14H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyQFGKFHMHWHFFOD-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.90
Rot. Bonds10

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide (PubChem CID 166630654) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide
PubChem CID166630654
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)cc1OC
InChIInChI=1S/C25H27ClN4O4/c1-16(31)28-12-11-27-14-17-7-10-23(29-15-17)30-25(32)20-6-4-5-19(24(20)26)18-8-9-21(33-2)22(13-18)34-3/h4-10,13,15,27H,11-12,14H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyQFGKFHMHWHFFOD-UHFFFAOYSA-N
XLogP3.90
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.90
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-(3,4-dimethoxyphenyl)benzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide (CID 166630654) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide is COc1ccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)cc1OC.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide?
The InChIKey is QFGKFHMHWHFFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-16(31)28-12-11-27-14-17-7-10-23(29-15-17)30-25(32)20-6-4-5-19(24(20)26)18-8-9-21(33-2)22(13-18)34-3/h4-10,13,15,27H,11-12,14H2,1-3H3,(H,28,31)(H,29,30,32).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4-dimethoxyphenyl)benzamide has a molecular weight of 482.97 g/mol, XLogP of 3.90, 10 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-(3,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 166630654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).