3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol

C32H48N6O — CID 146626874

IUPAC3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol
SMILESCCC[C@@H](c1nc2cc(N3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2n1CC)N1CCCN(C)CC1
InChIInChI=1S/C32H48N6O/c1-6-10-30(37-18-9-17-35(5)21-22-37)31-33-28-24-26(13-14-29(28)38(31)7-2)36-19-15-32(16-20-36,34(3)4)25-11-8-12-27(39)23-25/h8,11-14,23-24,30,39H,6-7,9-10,15-22H2,1-5H3/t30-/m0/s1
InChIKeyRAPFFHAOFZCXSF-PMERELPUSA-N
MW532.78 g/mol
LogP5.30
Rot. Bonds8

About 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol

3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol (PubChem CID 146626874) has the molecular formula C32H48N6O and a molecular weight of 532.78 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol
PubChem CID146626874
Molecular FormulaC32H48N6O
Molecular Weight532.78 g/mol
Exact Mass532.39
IUPAC Name3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol
SMILESCCC[C@@H](c1nc2cc(N3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2n1CC)N1CCCN(C)CC1
InChIInChI=1S/C32H48N6O/c1-6-10-30(37-18-9-17-35(5)21-22-37)31-33-28-24-26(13-14-29(28)38(31)7-2)36-19-15-32(16-20-36,34(3)4)25-11-8-12-27(39)23-25/h8,11-14,23-24,30,39H,6-7,9-10,15-22H2,1-5H3/t30-/m0/s1
InChIKeyRAPFFHAOFZCXSF-PMERELPUSA-N
XLogP5.30
TPSA51.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol?
The IUPAC name of 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol (CID 146626874) is 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol is CCC[C@@H](c1nc2cc(N3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2n1CC)N1CCCN(C)CC1.
What is the InChIKey of 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol?
The InChIKey is RAPFFHAOFZCXSF-PMERELPUSA-N. The full InChI is InChI=1S/C32H48N6O/c1-6-10-30(37-18-9-17-35(5)21-22-37)31-33-28-24-26(13-14-29(28)38(31)7-2)36-19-15-32(16-20-36,34(3)4)25-11-8-12-27(39)23-25/h8,11-14,23-24,30,39H,6-7,9-10,15-22H2,1-5H3/t30-/m0/s1.
What are the key properties of 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol?
3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol has a molecular weight of 532.78 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol is sourced from PubChem (CID 146626874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).