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

C16H34N4O3 — CID 111237963

IUPACethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NC(C)COC
InChIInChI=1S/C16H34N4O3/c1-7-17-15(19-13(5)11-22-6)18-10-14(9-12(3)4)20-16(21)23-8-2/h12-14H,7-11H2,1-6H3,(H,20,21)(H2,17,18,19)
InChIKeyMTNGIOBURXJGRC-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.74
Rot. Bonds10

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

ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111237963) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111237963
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Nameethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NC(C)COC
InChIInChI=1S/C16H34N4O3/c1-7-17-15(19-13(5)11-22-6)18-10-14(9-12(3)4)20-16(21)23-8-2/h12-14H,7-11H2,1-6H3,(H,20,21)(H2,17,18,19)
InChIKeyMTNGIOBURXJGRC-UHFFFAOYSA-N
XLogP1.74
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111946207
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
ethyl N-[1-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111963608
ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111628637
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110963732
2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111237098
ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111916248

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (CID 111237963) is ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NC(C)COC.
What is the InChIKey of ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is MTNGIOBURXJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3/c1-7-17-15(19-13(5)11-22-6)18-10-14(9-12(3)4)20-16(21)23-8-2/h12-14H,7-11H2,1-6H3,(H,20,21)(H2,17,18,19).
What are the key properties of ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 330.47 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111237963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).