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

C17H35N5O2 — CID 111885821

IUPACtert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN1CCC(CN/C(=N/C)NCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N5O2/c1-6-22-11-8-14(13-22)12-21-15(18-5)19-9-7-10-20-16(23)24-17(2,3)4/h14H,6-13H2,1-5H3,(H,20,23)(H2,18,19,21)
InChIKeyXVVXKXWKPBJIIH-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.41
Rot. Bonds7

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

tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111885821) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111885821
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Nametert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN1CCC(CN/C(=N/C)NCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N5O2/c1-6-22-11-8-14(13-22)12-21-15(18-5)19-9-7-10-20-16(23)24-17(2,3)4/h14H,6-13H2,1-5H3,(H,20,23)(H2,18,19,21)
InChIKeyXVVXKXWKPBJIIH-UHFFFAOYSA-N
XLogP1.41
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.41
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

tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387727
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941569
tert-butyl N-[2-[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884477
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371174
1-[(1-ethylpiperidin-3-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111885821) is tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is CCN1CCC(CN/C(=N/C)NCCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is XVVXKXWKPBJIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-6-22-11-8-14(13-22)12-21-15(18-5)19-9-7-10-20-16(23)24-17(2,3)4/h14H,6-13H2,1-5H3,(H,20,23)(H2,18,19,21).
What are the key properties of tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 341.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111885821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).