(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine

C22H32N4O — CID 95714151

IUPAC(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine
SMILESC[C@H]1CCCCN1C1CN(Cc2ccc(OCCCn3ccnc3)cc2)C1
InChIInChI=1S/C22H32N4O/c1-19-5-2-3-12-26(19)21-16-25(17-21)15-20-6-8-22(9-7-20)27-14-4-11-24-13-10-23-18-24/h6-10,13,18-19,21H,2-5,11-12,14-17H2,1H3/t19-/m0/s1
InChIKeyAXXLUGGHQNRVDX-IBGZPJMESA-N
MW368.53 g/mol
LogP3.41
Rot. Bonds8

About (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine

(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine (PubChem CID 95714151) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine.

Molecular Properties

Compound Name(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine
PubChem CID95714151
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine
SMILESC[C@H]1CCCCN1C1CN(Cc2ccc(OCCCn3ccnc3)cc2)C1
InChIInChI=1S/C22H32N4O/c1-19-5-2-3-12-26(19)21-16-25(17-21)15-20-6-8-22(9-7-20)27-14-4-11-24-13-10-23-18-24/h6-10,13,18-19,21H,2-5,11-12,14-17H2,1H3/t19-/m0/s1
InChIKeyAXXLUGGHQNRVDX-IBGZPJMESA-N
XLogP3.41
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
CID 77085814
1-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenoxy]ethyl]imidazole
CID 99926038
4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid
CID 91828422
(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74237391
4-[1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine
CID 77079143
3-[(2S)-1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 99931870
(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
(2S)-1-[1-[(1-ethylpyrazol-3-yl)methyl]azetidin-3-yl]-2-methylpiperidine
CID 124751575
2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 104601036
1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
CID 77086562
1-[4-(3-imidazol-1-ylpropoxy)phenyl]propan-2-one
CID 115495270
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine?
The IUPAC name of (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine (CID 95714151) is (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine.
What is the SMILES notation for (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine?
The canonical SMILES for (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine is C[C@H]1CCCCN1C1CN(Cc2ccc(OCCCn3ccnc3)cc2)C1.
What is the InChIKey of (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine?
The InChIKey is AXXLUGGHQNRVDX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O/c1-19-5-2-3-12-26(19)21-16-25(17-21)15-20-6-8-22(9-7-20)27-14-4-11-24-13-10-23-18-24/h6-10,13,18-19,21H,2-5,11-12,14-17H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine?
(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine has a molecular weight of 368.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine is sourced from PubChem (CID 95714151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).