tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate

C23H34N4O4 — CID 110058636

IUPACtert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate
SMILESCOCC/N=C(/NCCc1ccc(NC(=O)OC(C)(C)C)cc1)NCCc1ccco1
InChIInChI=1S/C23H34N4O4/c1-23(2,3)31-22(28)27-19-9-7-18(8-10-19)11-13-24-21(26-15-17-29-4)25-14-12-20-6-5-16-30-20/h5-10,16H,11-15,17H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyYBIGVWFCETWCOU-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.59
Rot. Bonds10

About tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate (PubChem CID 110058636) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate
PubChem CID110058636
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate
SMILESCOCC/N=C(/NCCc1ccc(NC(=O)OC(C)(C)C)cc1)NCCc1ccco1
InChIInChI=1S/C23H34N4O4/c1-23(2,3)31-22(28)27-19-9-7-18(8-10-19)11-13-24-21(26-15-17-29-4)25-14-12-20-6-5-16-30-20/h5-10,16H,11-15,17H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyYBIGVWFCETWCOU-UHFFFAOYSA-N
XLogP3.59
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.59
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'}

Analyze tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110051171
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866
tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111777217
1-[2-(2-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111751345
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110913806
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
1-[2-(furan-2-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111356338
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
tert-butyl N-[2-[[N'-[2-(4-acetamidophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885151
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110051730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate (CID 110058636) is tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate is COCC/N=C(/NCCc1ccc(NC(=O)OC(C)(C)C)cc1)NCCc1ccco1.
What is the InChIKey of tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate?
The InChIKey is YBIGVWFCETWCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-23(2,3)31-22(28)27-19-9-7-18(8-10-19)11-13-24-21(26-15-17-29-4)25-14-12-20-6-5-16-30-20/h5-10,16H,11-15,17H2,1-4H3,(H,27,28)(H2,24,25,26).
What are the key properties of tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 110058636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).