N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide

C25H26Cl2N6O2 — CID 146370974

IUPACN-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide
SMILESCCOc1ncc(C)cc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H26Cl2N6O2/c1-3-35-24-18(8-15(2)12-31-24)21-10-17(14-32-25-28-6-7-29-25)11-22(33-21)23(34)30-13-16-4-5-19(26)20(27)9-16/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,30,34)(H2,28,29,32)
InChIKeyJMFDWSXRBNSUPQ-UHFFFAOYSA-N
MW513.43 g/mol
LogP4.14
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 146370974) has the molecular formula C25H26Cl2N6O2 and a molecular weight of 513.43 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide
PubChem CID146370974
Molecular FormulaC25H26Cl2N6O2
Molecular Weight513.43 g/mol
Exact Mass512.15
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide
SMILESCCOc1ncc(C)cc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H26Cl2N6O2/c1-3-35-24-18(8-15(2)12-31-24)21-10-17(14-32-25-28-6-7-29-25)11-22(33-21)23(34)30-13-16-4-5-19(26)20(27)9-16/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,30,34)(H2,28,29,32)
InChIKeyJMFDWSXRBNSUPQ-UHFFFAOYSA-N
XLogP4.14
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide (CID 146370974) is N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide is CCOc1ncc(C)cc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is JMFDWSXRBNSUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2/c1-3-35-24-18(8-15(2)12-31-24)21-10-17(14-32-25-28-6-7-29-25)11-22(33-21)23(34)30-13-16-4-5-19(26)20(27)9-16/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,30,34)(H2,28,29,32).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(2-ethoxy-5-methyl-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 146370974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).