methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate

C23H37N5O4 — CID 111252111

IUPACmethyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H37N5O4/c1-23(2,3)32-22(30)28(17-18-8-6-11-25-16-18)13-7-12-26-21(24-4)27-14-9-19(10-15-27)20(29)31-5/h6,8,11,16,19H,7,9-10,12-15,17H2,1-5H3,(H,24,26)
InChIKeyKMKCTOBLMGVRST-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.67
Rot. Bonds7

About methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252111) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252111
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Namemethyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H37N5O4/c1-23(2,3)32-22(30)28(17-18-8-6-11-25-16-18)13-7-12-26-21(24-4)27-14-9-19(10-15-27)20(29)31-5/h6,8,11,16,19H,7,9-10,12-15,17H2,1-5H3,(H,24,26)
InChIKeyKMKCTOBLMGVRST-UHFFFAOYSA-N
XLogP2.67
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55886059
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
CID 55993050
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
CID 110927276
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111252111) is methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KMKCTOBLMGVRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-23(2,3)32-22(30)28(17-18-8-6-11-25-16-18)13-7-12-26-21(24-4)27-14-9-19(10-15-27)20(29)31-5/h6,8,11,16,19H,7,9-10,12-15,17H2,1-5H3,(H,24,26).
What are the key properties of methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).