tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate

C23H39N5O3 — CID 109407442

IUPACtert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate
SMILESC/N=C(\NCCc1ccncc1C)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H39N5O3/c1-18-17-25-12-7-19(18)8-13-26-21(24-5)28-14-9-20(10-15-28)30-16-6-11-27-22(29)31-23(2,3)4/h7,12,17,20H,6,8-11,13-16H2,1-5H3,(H,24,26)(H,27,29)
InChIKeyCZGGVNPDMUXAOY-UHFFFAOYSA-N
MW433.60 g/mol
LogP2.90
Rot. Bonds8

About tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate

tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate (PubChem CID 109407442) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate
PubChem CID109407442
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Nametert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate
SMILESC/N=C(\NCCc1ccncc1C)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H39N5O3/c1-18-17-25-12-7-19(18)8-13-26-21(24-5)28-14-9-20(10-15-28)30-16-6-11-27-22(29)31-23(2,3)4/h7,12,17,20H,6,8-11,13-16H2,1-5H3,(H,24,26)(H,27,29)
InChIKeyCZGGVNPDMUXAOY-UHFFFAOYSA-N
XLogP2.90
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
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

N-(2-methoxyethyl)-2-[4-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 109403354
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443472
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402822
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 109402759
4-(2-methoxyphenyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109401145
tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109449672
4-(furan-2-carbonyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109401344
tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405340
4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109400703
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 109406181
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403273
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate (CID 109407442) is tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate is C/N=C(\NCCc1ccncc1C)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate?
The InChIKey is CZGGVNPDMUXAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-18-17-25-12-7-19(18)8-13-26-21(24-5)28-14-9-20(10-15-28)30-16-6-11-27-22(29)31-23(2,3)4/h7,12,17,20H,6,8-11,13-16H2,1-5H3,(H,24,26)(H,27,29).
What are the key properties of tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate?
tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate has a molecular weight of 433.60 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate is sourced from PubChem (CID 109407442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).