ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate

C18H38N4O3 — CID 111946207

IUPACethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCCOCC
InChIInChI=1S/C18H38N4O3/c1-6-19-17(20-11-9-10-12-24-7-2)21-14-16(13-15(4)5)22-18(23)25-8-3/h15-16H,6-14H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyZEHCXYAYRIULTO-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.52
Rot. Bonds13

About ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111946207) has the molecular formula C18H38N4O3 and a molecular weight of 358.53 g/mol. Its IUPAC name is ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111946207
Molecular FormulaC18H38N4O3
Molecular Weight358.53 g/mol
Exact Mass358.29
IUPAC Nameethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCCOCC
InChIInChI=1S/C18H38N4O3/c1-6-19-17(20-11-9-10-12-24-7-2)21-14-16(13-15(4)5)22-18(23)25-8-3/h15-16H,6-14H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyZEHCXYAYRIULTO-UHFFFAOYSA-N
XLogP2.52
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.52
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

ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110976196
ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111628637
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111237963
ethyl N-[1-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111963608
1-(4-ethoxybutyl)-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111891337
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111239853
ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111916248
ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (CID 111946207) is ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCCOCC.
What is the InChIKey of ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is ZEHCXYAYRIULTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3/c1-6-19-17(20-11-9-10-12-24-7-2)21-14-16(13-15(4)5)22-18(23)25-8-3/h15-16H,6-14H2,1-5H3,(H,22,23)(H2,19,20,21).
What are the key properties of ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 358.53 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111946207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).