methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate

C22H35N5O2 — CID 111254715

IUPACmethyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC(C)N1CCN(c2ccccc2)CC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H35N5O2/c1-18(25-13-15-26(16-14-25)20-7-5-4-6-8-20)17-24-22(23-2)27-11-9-19(10-12-27)21(28)29-3/h4-8,18-19H,9-17H2,1-3H3,(H,23,24)
InChIKeyZYJCKJVLVUJBAB-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.66
Rot. Bonds5

About methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254715) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254715
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Namemethyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC(C)N1CCN(c2ccccc2)CC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H35N5O2/c1-18(25-13-15-26(16-14-25)20-7-5-4-6-8-20)17-24-22(23-2)27-11-9-19(10-12-27)21(28)29-3/h4-8,18-19H,9-17H2,1-3H3,(H,23,24)
InChIKeyZYJCKJVLVUJBAB-UHFFFAOYSA-N
XLogP1.66
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate 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

methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252989
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254688
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167001
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156387
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111870093
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742300
methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254453
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255294
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254357
methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254519

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254715) is methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCC(C)N1CCN(c2ccccc2)CC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZYJCKJVLVUJBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-18(25-13-15-26(16-14-25)20-7-5-4-6-8-20)17-24-22(23-2)27-11-9-19(10-12-27)21(28)29-3/h4-8,18-19H,9-17H2,1-3H3,(H,23,24).
What are the key properties of methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 401.56 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).