1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide

C19H31N5O2 — CID 111183828

IUPAC1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1ccc(OC)cc1
InChIInChI=1S/C19H31N5O2/c1-21-19(23-13-15-6-8-17(26-2)9-7-15)22-10-4-12-24-11-3-5-16(14-24)18(20)25/h6-9,16H,3-5,10-14H2,1-2H3,(H2,20,25)(H2,21,22,23)
InChIKeyOWFYLRSCWWSYGX-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.95
Rot. Bonds8

About 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111183828) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111183828
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1ccc(OC)cc1
InChIInChI=1S/C19H31N5O2/c1-21-19(23-13-15-6-8-17(26-2)9-7-15)22-10-4-12-24-11-3-5-16(14-24)18(20)25/h6-9,16H,3-5,10-14H2,1-2H3,(H2,20,25)(H2,21,22,23)
InChIKeyOWFYLRSCWWSYGX-UHFFFAOYSA-N
XLogP0.95
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111276460
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111680503
1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109428450
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111169228
1-[3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111865539
1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111553391
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111835706

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111183828) is 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is OWFYLRSCWWSYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-21-19(23-13-15-6-8-17(26-2)9-7-15)22-10-4-12-24-11-3-5-16(14-24)18(20)25/h6-9,16H,3-5,10-14H2,1-2H3,(H2,20,25)(H2,21,22,23).
What are the key properties of 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111183828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).