3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide

C25H26ClN5O3 — CID 146371061

IUPAC3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(Cl)ccc3OC)c2)c1
InChIInChI=1S/C25H26ClN5O3/c1-33-21-5-6-27-20(13-21)15-30-24(32)18-10-16(14-31-25-28-7-8-29-25)9-17(11-18)22-12-19(26)3-4-23(22)34-2/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,32)(H2,28,29,31)
InChIKeyJKVKEQANQLVEIS-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.40
Rot. Bonds8

About 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide

3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (PubChem CID 146371061) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
PubChem CID146371061
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(Cl)ccc3OC)c2)c1
InChIInChI=1S/C25H26ClN5O3/c1-33-21-5-6-27-20(13-21)15-30-24(32)18-10-16(14-31-25-28-7-8-29-25)9-17(11-18)22-12-19(26)3-4-23(22)34-2/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,32)(H2,28,29,31)
InChIKeyJKVKEQANQLVEIS-UHFFFAOYSA-N
XLogP3.40
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (CID 146371061) is 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(Cl)ccc3OC)c2)c1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The InChIKey is JKVKEQANQLVEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-33-21-5-6-27-20(13-21)15-30-24(32)18-10-16(14-31-25-28-7-8-29-25)9-17(11-18)22-12-19(26)3-4-23(22)34-2/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,32)(H2,28,29,31).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide has a molecular weight of 479.97 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146371061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).