(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone

C30H41N5O2 — CID 124824788

IUPAC(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
SMILESCCCCN1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3Cc3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C30H41N5O2/c1-3-4-15-32-17-19-34(20-18-32)30(36)25-8-7-16-33(22-25)23-29-31-27-9-5-6-10-28(27)35(29)21-24-11-13-26(37-2)14-12-24/h5-6,9-14,25H,3-4,7-8,15-23H2,1-2H3/t25-/m0/s1
InChIKeySCBDCFOCCBOUQW-VWLOTQADSA-N
MW503.69 g/mol
LogP4.25
Rot. Bonds9

About (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone

(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 124824788) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
PubChem CID124824788
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
SMILESCCCCN1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3Cc3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C30H41N5O2/c1-3-4-15-32-17-19-34(20-18-32)30(36)25-8-7-16-33(22-25)23-29-31-27-9-5-6-10-28(27)35(29)21-24-11-13-26(37-2)14-12-24/h5-6,9-14,25H,3-4,7-8,15-23H2,1-2H3/t25-/m0/s1
InChIKeySCBDCFOCCBOUQW-VWLOTQADSA-N
XLogP4.25
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124795177
[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124913737
[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124795518
(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
(4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124822047
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 124805025
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 124804980
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 124820717
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 124799226
(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 124805141
[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 124814675
[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 124797078

Frequently Asked Questions

What is the IUPAC name of (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (CID 124824788) is (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is CCCCN1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3Cc3ccc(OC)cc3)C2)CC1.
What is the InChIKey of (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is SCBDCFOCCBOUQW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-3-4-15-32-17-19-34(20-18-32)30(36)25-8-7-16-33(22-25)23-29-31-27-9-5-6-10-28(27)35(29)21-24-11-13-26(37-2)14-12-24/h5-6,9-14,25H,3-4,7-8,15-23H2,1-2H3/t25-/m0/s1.
What are the key properties of (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 503.69 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124824788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).