tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C14H29N5O4 — CID 111884421

IUPACtert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCNC(=O)OC(C)(C)C)NCC(=O)NCCOC
InChIInChI=1S/C14H29N5O4/c1-14(2,3)23-13(21)18-7-6-17-12(15-4)19-10-11(20)16-8-9-22-5/h6-10H2,1-5H3,(H,16,20)(H,18,21)(H2,15,17,19)
InChIKeyCHPDMQRTKXJPDC-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.56
Rot. Bonds8

About tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884421) has the molecular formula C14H29N5O4 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111884421
Molecular FormulaC14H29N5O4
Molecular Weight331.42 g/mol
Exact Mass331.22
IUPAC Nametert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCNC(=O)OC(C)(C)C)NCC(=O)NCCOC
InChIInChI=1S/C14H29N5O4/c1-14(2,3)23-13(21)18-7-6-17-12(15-4)19-10-11(20)16-8-9-22-5/h6-10H2,1-5H3,(H,16,20)(H,18,21)(H2,15,17,19)
InChIKeyCHPDMQRTKXJPDC-UHFFFAOYSA-N
XLogP-0.56
TPSA113.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
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

tert-butyl N-[2-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883818
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111180580
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111415663
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111415662
1-[2-(2-methoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939828
2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111391361
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111573404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111884421) is tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(/NCCNC(=O)OC(C)(C)C)NCC(=O)NCCOC.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is CHPDMQRTKXJPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O4/c1-14(2,3)23-13(21)18-7-6-17-12(15-4)19-10-11(20)16-8-9-22-5/h6-10H2,1-5H3,(H,16,20)(H,18,21)(H2,15,17,19).
What are the key properties of tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 331.42 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).