tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate

C18H31N5O4 — CID 111886201

IUPACtert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC(=O)NCc1ccco1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O4/c1-5-19-16(20-9-7-10-21-17(25)27-18(2,3)4)23-13-15(24)22-12-14-8-6-11-26-14/h6,8,11H,5,7,9-10,12-13H2,1-4H3,(H,21,25)(H,22,24)(H2,19,20,23)
InChIKeyLRWCBGLWXCOWOJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.37
Rot. Bonds9

About tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886201) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886201
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC(=O)NCc1ccco1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O4/c1-5-19-16(20-9-7-10-21-17(25)27-18(2,3)4)23-13-15(24)22-12-14-8-6-11-26-14/h6,8,11H,5,7,9-10,12-13H2,1-4H3,(H,21,25)(H,22,24)(H2,19,20,23)
InChIKeyLRWCBGLWXCOWOJ-UHFFFAOYSA-N
XLogP1.37
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.37
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'}

Analyze tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111942488
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
tert-butyl N-[3-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885995
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465352
N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111385631
2-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111193486
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
2-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111193485
2-[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110937849
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
2-[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111011215
2-[[ethylamino-(2-ethylhexylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111127674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate (CID 111886201) is tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\CC(=O)NCc1ccco1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is LRWCBGLWXCOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-5-19-16(20-9-7-10-21-17(25)27-18(2,3)4)23-13-15(24)22-12-14-8-6-11-26-14/h6,8,11H,5,7,9-10,12-13H2,1-4H3,(H,21,25)(H,22,24)(H2,19,20,23).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 381.48 g/mol, XLogP of 1.37, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).