3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

C36H39N7O2 — CID 145381785

IUPAC3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESCCN(CC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc3n2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C36H39N7O2/c1-4-42(5-2)29-13-10-26(11-14-29)36-40-33-19-27(12-16-34(33)43(36)23-25-7-6-8-30(18-25)45-3)32(20-35(37)44)38-21-24-9-15-31-28(17-24)22-39-41-31/h6-19,22,32,38H,4-5,20-21,23H2,1-3H3,(H2,37,44)(H,39,41)
InChIKeyJYUICNLIWDTEIW-UHFFFAOYSA-N
MW601.76 g/mol
LogP6.19
Rot. Bonds13

About 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (PubChem CID 145381785) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.

Molecular Properties

Compound Name3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
PubChem CID145381785
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESCCN(CC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc3n2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C36H39N7O2/c1-4-42(5-2)29-13-10-26(11-14-29)36-40-33-19-27(12-16-34(33)43(36)23-25-7-6-8-30(18-25)45-3)32(20-35(37)44)38-21-24-9-15-31-28(17-24)22-39-41-31/h6-19,22,32,38H,4-5,20-21,23H2,1-3H3,(H2,37,44)(H,39,41)
InChIKeyJYUICNLIWDTEIW-UHFFFAOYSA-N
XLogP6.19
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1H-indazole-3-carboxamide
CID 139431508
US10889571, Example 40
CID 146458583
US10889571, Example 28
CID 146458682
US10889571, Example 85
CID 146507805
US10889571, Example 175
CID 146507834
US10889571, Example 155
CID 146507846
US10889571, Example 165
CID 146507848
US10889571, Example 164
CID 146507851
US10889571, Example 138
CID 146507853
US10889571, Example 213
CID 146507862
US10889571, Example 105
CID 146507907
US10889571, Example 130
CID 146507912

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The IUPAC name of 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (CID 145381785) is 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.
What is the SMILES notation for 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The canonical SMILES for 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is CCN(CC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc3n2Cc2cccc(OC)c2)cc1.
What is the InChIKey of 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The InChIKey is JYUICNLIWDTEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-4-42(5-2)29-13-10-26(11-14-29)36-40-33-19-27(12-16-34(33)43(36)23-25-7-6-8-30(18-25)45-3)32(20-35(37)44)38-21-24-9-15-31-28(17-24)22-39-41-31/h6-19,22,32,38H,4-5,20-21,23H2,1-3H3,(H2,37,44)(H,39,41).
What are the key properties of 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide has a molecular weight of 601.76 g/mol, XLogP of 6.19, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(diethylamino)phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 145381785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).