2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide

C24H27ClN4O2 — CID 166630008

IUPAC2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide
SMILESCOc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCN(C)C
InChIInChI=1S/C24H27ClN4O2/c1-29(2)15-14-26-16-18-12-13-21(28-24(18)31-3)27-23(30)20-11-7-10-19(22(20)25)17-8-5-4-6-9-17/h4-13,26H,14-16H2,1-3H3,(H,27,28,30)
InChIKeyXNIJCBNGDMHQFP-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.31
Rot. Bonds9

About 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide

2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide (PubChem CID 166630008) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide
PubChem CID166630008
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide
SMILESCOc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCN(C)C
InChIInChI=1S/C24H27ClN4O2/c1-29(2)15-14-26-16-18-12-13-21(28-24(18)31-3)27-23(30)20-11-7-10-19(22(20)25)17-8-5-4-6-9-17/h4-13,26H,14-16H2,1-3H3,(H,27,28,30)
InChIKeyXNIJCBNGDMHQFP-UHFFFAOYSA-N
XLogP4.31
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide?
The IUPAC name of 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide (CID 166630008) is 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide.
What is the SMILES notation for 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide?
The canonical SMILES for 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide is COc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCN(C)C.
What is the InChIKey of 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide?
The InChIKey is XNIJCBNGDMHQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-29(2)15-14-26-16-18-12-13-21(28-24(18)31-3)27-23(30)20-11-7-10-19(22(20)25)17-8-5-4-6-9-17/h4-13,26H,14-16H2,1-3H3,(H,27,28,30).
What are the key properties of 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide?
2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide has a molecular weight of 438.96 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[2-(dimethylamino)ethylamino]methyl]-6-methoxy-2-pyridinyl]-3-phenylbenzamide is sourced from PubChem (CID 166630008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).