2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide

C33H48BrN5O — CID 59695221

IUPAC2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)C(C)(C)c1ccc2nc(Nc3cccc(Br)c3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C33H48BrN5O/c1-24(2)22-38(23-25(3)4)31(40)33(5,6)26-14-15-29-30(20-26)39(19-11-18-37-16-8-7-9-17-37)32(36-29)35-28-13-10-12-27(34)21-28/h10,12-15,20-21,24-25H,7-9,11,16-19,22-23H2,1-6H3,(H,35,36)
InChIKeyMHBCUCXEXVONQE-UHFFFAOYSA-N
MW610.69 g/mol
LogP7.84
Rot. Bonds12

About 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide

2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide (PubChem CID 59695221) has the molecular formula C33H48BrN5O and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
PubChem CID59695221
Molecular FormulaC33H48BrN5O
Molecular Weight610.69 g/mol
Exact Mass609.30
IUPAC Name2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)C(C)(C)c1ccc2nc(Nc3cccc(Br)c3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C33H48BrN5O/c1-24(2)22-38(23-25(3)4)31(40)33(5,6)26-14-15-29-30(20-26)39(19-11-18-37-16-8-7-9-17-37)32(36-29)35-28-13-10-12-27(34)21-28/h10,12-15,20-21,24-25H,7-9,11,16-19,22-23H2,1-6H3,(H,35,36)
InChIKeyMHBCUCXEXVONQE-UHFFFAOYSA-N
XLogP7.84
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
CID 59695386
4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide
CID 142936800
methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate
CID 59695050
4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide
CID 25217107
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide
CID 59695483
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695064
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-(pyridin-3-ylamino)benzimidazole-5-carboxamide
CID 59695492
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695104

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
The IUPAC name of 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide (CID 59695221) is 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
The canonical SMILES for 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide is CC(C)CN(CC(C)C)C(=O)C(C)(C)c1ccc2nc(Nc3cccc(Br)c3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
The InChIKey is MHBCUCXEXVONQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48BrN5O/c1-24(2)22-38(23-25(3)4)31(40)33(5,6)26-14-15-29-30(20-26)39(19-11-18-37-16-8-7-9-17-37)32(36-29)35-28-13-10-12-27(34)21-28/h10,12-15,20-21,24-25H,7-9,11,16-19,22-23H2,1-6H3,(H,35,36).
What are the key properties of 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide?
2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide has a molecular weight of 610.69 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide is sourced from PubChem (CID 59695221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).