tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C18H37N5O3 — CID 111887489

IUPACtert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC1CCCN1CCOC
InChIInChI=1S/C18H37N5O3/c1-18(2,3)26-17(24)21-10-7-9-20-16(19-4)22-14-15-8-6-11-23(15)12-13-25-5/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22)
InChIKeyMYLYHVHWXSTKNQ-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.18
Rot. Bonds9

About tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887489) has the molecular formula C18H37N5O3 and a molecular weight of 371.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887489
Molecular FormulaC18H37N5O3
Molecular Weight371.53 g/mol
Exact Mass371.29
IUPAC Nametert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC1CCCN1CCOC
InChIInChI=1S/C18H37N5O3/c1-18(2,3)26-17(24)21-10-7-9-20-16(19-4)22-14-15-8-6-11-23(15)12-13-25-5/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22)
InChIKeyMYLYHVHWXSTKNQ-UHFFFAOYSA-N
XLogP1.18
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.18
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

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800
1-butyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111150136
tert-butyl N-[[1-(2-methoxyethyl)piperidin-2-yl]methyl]carbamate
CID 60606736
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386749
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111694142
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111694141
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178748
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111648640
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886138
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111887489) is tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC1CCCN1CCOC.
What is the InChIKey of tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is MYLYHVHWXSTKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3/c1-18(2,3)26-17(24)21-10-7-9-20-16(19-4)22-14-15-8-6-11-23(15)12-13-25-5/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22).
What are the key properties of tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 371.53 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).