methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride

C22H26ClN3O3 — CID 67674351

IUPACmethyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(CC(=O)N3CCCC(C(=O)OC)C3)cc2)cc1
InChIInChI=1S/C22H25N3O3.ClH/c1-28-22(27)19-3-2-12-25(14-19)20(26)13-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(23)24;/h4-11,19H,2-3,12-14H2,1H3,(H3,23,24);1H
InChIKeyAWCXPULVJJIOEH-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.01
Rot. Bonds5

About methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride

methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 67674351) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride
PubChem CID67674351
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Namemethyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(CC(=O)N3CCCC(C(=O)OC)C3)cc2)cc1
InChIInChI=1S/C22H25N3O3.ClH/c1-28-22(27)19-3-2-12-25(14-19)20(26)13-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(23)24;/h4-11,19H,2-3,12-14H2,1H3,(H3,23,24);1H
InChIKeyAWCXPULVJJIOEH-UHFFFAOYSA-N
XLogP3.01
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid
CID 54137432
methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate
CID 67912501
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
N'-hydroxy-1-[2-(4-methoxyphenyl)acetyl]piperidine-3-carboximidamide
CID 77041744

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride (CID 67674351) is methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(CC(=O)N3CCCC(C(=O)OC)C3)cc2)cc1.
What is the InChIKey of methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is AWCXPULVJJIOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.ClH/c1-28-22(27)19-3-2-12-25(14-19)20(26)13-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(23)24;/h4-11,19H,2-3,12-14H2,1H3,(H3,23,24);1H.
What are the key properties of methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride?
methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 67674351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).