4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide

C17H28N4 — CID 114483527

IUPAC4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCN(C(C)CC)CC2)c(C)c1
InChIInChI=1S/C17H28N4/c1-4-14(3)21-9-7-20(8-10-21)12-16-6-5-15(17(18)19)11-13(16)2/h5-6,11,14H,4,7-10,12H2,1-3H3,(H3,18,19)
InChIKeyAFYPUSNUMUPUST-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.20
Rot. Bonds5

About 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide

4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide (PubChem CID 114483527) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
PubChem CID114483527
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCN(C(C)CC)CC2)c(C)c1
InChIInChI=1S/C17H28N4/c1-4-14(3)21-9-7-20(8-10-21)12-16-6-5-15(17(18)19)11-13(16)2/h5-6,11,14H,4,7-10,12H2,1-3H3,(H3,18,19)
InChIKeyAFYPUSNUMUPUST-UHFFFAOYSA-N
XLogP2.20
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-methylbenzenecarboximidamide
CID 114483448
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483551
4-[(3,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483636
4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 103534175
4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483641
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
3-fluoro-4-[(4-propylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24709254
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 107392935
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483656
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3-methylbenzenecarboximidamide
CID 114483486

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide (CID 114483527) is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCN(C(C)CC)CC2)c(C)c1.
What is the InChIKey of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide?
The InChIKey is AFYPUSNUMUPUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-4-14(3)21-9-7-20(8-10-21)12-16-6-5-15(17(18)19)11-13(16)2/h5-6,11,14H,4,7-10,12H2,1-3H3,(H3,18,19).
What are the key properties of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide?
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide has a molecular weight of 288.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114483527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).