(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate

C17H25N3O2 — CID 15583522

IUPAC(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate
SMILES[H]/N=C(\N)N1CCC(CCCC(=O)Oc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O2/c1-13-5-7-15(8-6-13)22-16(21)4-2-3-14-9-11-20(12-10-14)17(18)19/h5-8,14H,2-4,9-12H2,1H3,(H3,18,19)
InChIKeyIHFORTDFUFRYDN-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.68
Rot. Bonds5

About (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate

(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate (PubChem CID 15583522) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate
PubChem CID15583522
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate
SMILES[H]/N=C(\N)N1CCC(CCCC(=O)Oc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O2/c1-13-5-7-15(8-6-13)22-16(21)4-2-3-14-9-11-20(12-10-14)17(18)19/h5-8,14H,2-4,9-12H2,1H3,(H3,18,19)
InChIKeyIHFORTDFUFRYDN-UHFFFAOYSA-N
XLogP2.68
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.68
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70508389
(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 13188154
bis(4-methylphenyl) hexanedioate
CID 521615
(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 13289619
[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 173425053
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 88720114
4-(3-amino-3-iminopropyl)piperidine-1-carboximidamide
CID 142657807
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70509856
bis(4-methylphenyl) butanedioate
CID 14740597
methyl 4-(1-acetylpiperidin-4-yl)butanoate
CID 59786126
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate?
The IUPAC name of (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate (CID 15583522) is (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate.
What is the SMILES notation for (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate?
The canonical SMILES for (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate is [H]/N=C(\N)N1CCC(CCCC(=O)Oc2ccc(C)cc2)CC1.
What is the InChIKey of (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate?
The InChIKey is IHFORTDFUFRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-5-7-15(8-6-13)22-16(21)4-2-3-14-9-11-20(12-10-14)17(18)19/h5-8,14H,2-4,9-12H2,1H3,(H3,18,19).
What are the key properties of (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate?
(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate has a molecular weight of 303.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate is sourced from PubChem (CID 15583522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).