4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid

C21H29N3O2 — CID 22493469

IUPAC4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C21H29N3O2/c25-21(26)24-16-14-23(15-17-24)18-20-9-7-19(8-10-20)6-2-5-13-22-11-3-1-4-12-22/h7-10H,1,3-5,11-18H2,(H,25,26)
InChIKeyNOJUSMBQCAGOER-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.71
Rot. Bonds4

About 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 22493469) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID22493469
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C21H29N3O2/c25-21(26)24-16-14-23(15-17-24)18-20-9-7-19(8-10-20)6-2-5-13-22-11-3-1-4-12-22/h7-10H,1,3-5,11-18H2,(H,25,26)
InChIKeyNOJUSMBQCAGOER-UHFFFAOYSA-N
XLogP2.71
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
CID 175592709
1-[3-[4-(4-piperidin-1-ylbut-1-ynyl)phenoxy]propyl]piperidine
CID 15941902
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 139599021
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid (CID 22493469) is 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1.
What is the InChIKey of 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is NOJUSMBQCAGOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-21(26)24-16-14-23(15-17-24)18-20-9-7-19(8-10-20)6-2-5-13-22-11-3-1-4-12-22/h7-10H,1,3-5,11-18H2,(H,25,26).
What are the key properties of 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22493469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).