[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid

C17H20N4O2 — CID 21274449

IUPAC[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ccn1
InChIInChI=1S/C17H20N4O2/c22-17(23)19-16-12-15(6-7-18-16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,18,19)(H,22,23)
InChIKeyDEAOCFPDMKVESH-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.49
Rot. Bonds4

About [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid

[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid (PubChem CID 21274449) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid
PubChem CID21274449
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ccn1
InChIInChI=1S/C17H20N4O2/c22-17(23)19-16-12-15(6-7-18-16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,18,19)(H,22,23)
InChIKeyDEAOCFPDMKVESH-UHFFFAOYSA-N
XLogP2.49
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]methanamine
CID 62299103
4-(4-benzylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109212679
N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 166208623
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109215155
1-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-3-phenylurea
CID 113028774
N-benzhydryl-4-[4-(furan-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
CID 134588905
N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]pyridine-3-carboxamide
CID 113028773
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
2-(4-benzylpiperazin-1-yl)-2-oxo-N-pyridin-2-ylacetamide
CID 44999265
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
1-benzyl-4-pyridin-4-ylpiperazine;N-methylformamide
CID 18357040

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid?
The IUPAC name of [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid (CID 21274449) is [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid is O=C(O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ccn1.
What is the InChIKey of [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid?
The InChIKey is DEAOCFPDMKVESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(23)19-16-12-15(6-7-18-16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,18,19)(H,22,23).
What are the key properties of [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid?
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid has a molecular weight of 312.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 21274449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).