N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide

C31H37FN6O — CID 91118265

IUPACN-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)nc(CCc1ccc(CN)cc1)n2C)N1CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C31H37FN6O/c1-21(38-17-15-24(16-18-38)34-27-6-4-3-5-26(27)32)31(39)35-25-12-13-29-28(19-25)36-30(37(29)2)14-11-22-7-9-23(20-33)10-8-22/h3-10,12-13,19,21,24,34H,11,14-18,20,33H2,1-2H3,(H,35,39)
InChIKeyWRVABTUFUOTONF-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.86
Rot. Bonds9

About N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide

N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide (PubChem CID 91118265) has the molecular formula C31H37FN6O and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide
PubChem CID91118265
Molecular FormulaC31H37FN6O
Molecular Weight528.68 g/mol
Exact Mass528.30
IUPAC NameN-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)nc(CCc1ccc(CN)cc1)n2C)N1CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C31H37FN6O/c1-21(38-17-15-24(16-18-38)34-27-6-4-3-5-26(27)32)31(39)35-25-12-13-29-28(19-25)36-30(37(29)2)14-11-22-7-9-23(20-33)10-8-22/h3-10,12-13,19,21,24,34H,11,14-18,20,33H2,1-2H3,(H,35,39)
InChIKeyWRVABTUFUOTONF-UHFFFAOYSA-N
XLogP4.86
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide
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N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 18763059
N-[4-(aminomethyl)phenyl]-2-(4-methoxypiperidin-1-yl)propanamide
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CID 16782680
[2-[(2-fluorophenyl)methyl]-1-methylbenzimidazol-5-yl]methanamine
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CID 22569915
2-(4-methoxyphenyl)-N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]acetamide
CID 46328909
N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]-2-phenylsulfanylacetamide
CID 46328935
N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide?
The IUPAC name of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide (CID 91118265) is N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide.
What is the SMILES notation for N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide?
The canonical SMILES for N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide is CC(C(=O)Nc1ccc2c(c1)nc(CCc1ccc(CN)cc1)n2C)N1CCC(Nc2ccccc2F)CC1.
What is the InChIKey of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide?
The InChIKey is WRVABTUFUOTONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O/c1-21(38-17-15-24(16-18-38)34-27-6-4-3-5-26(27)32)31(39)35-25-12-13-29-28(19-25)36-30(37(29)2)14-11-22-7-9-23(20-33)10-8-22/h3-10,12-13,19,21,24,34H,11,14-18,20,33H2,1-2H3,(H,35,39).
What are the key properties of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide?
N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide has a molecular weight of 528.68 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-fluoroanilino)piperidin-1-yl]propanamide is sourced from PubChem (CID 91118265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).