1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

C21H30N6O2 — CID 111553391

IUPAC1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H30N6O2/c1-23-21(24-10-6-12-27-11-5-9-17(14-27)19(22)28)25-13-18-15-29-20(26-18)16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,22,28)(H2,23,24,25)
InChIKeyAKLUFTADZGNPJY-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.59
Rot. Bonds8

About 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111553391) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111553391
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H30N6O2/c1-23-21(24-10-6-12-27-11-5-9-17(14-27)19(22)28)25-13-18-15-29-20(26-18)16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,22,28)(H2,23,24,25)
InChIKeyAKLUFTADZGNPJY-UHFFFAOYSA-N
XLogP1.59
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111553621
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553425
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109428450
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553707
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111865539
1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 110986286
1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111949581
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111553391) is 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is AKLUFTADZGNPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-23-21(24-10-6-12-27-11-5-9-17(14-27)19(22)28)25-13-18-15-29-20(26-18)16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,22,28)(H2,23,24,25).
What are the key properties of 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111553391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).