ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate

C17H34N4O2 — CID 111812397

IUPACethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate
SMILESCCOC(=O)NC(C/N=C(\N)NC(C)CCCC(C)C)C1CC1
InChIInChI=1S/C17H34N4O2/c1-5-23-17(22)21-15(14-9-10-14)11-19-16(18)20-13(4)8-6-7-12(2)3/h12-15H,5-11H2,1-4H3,(H,21,22)(H3,18,19,20)
InChIKeyBETAMIVAIHKUIG-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.63
Rot. Bonds10

About ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate

ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate (PubChem CID 111812397) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate
PubChem CID111812397
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nameethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate
SMILESCCOC(=O)NC(C/N=C(\N)NC(C)CCCC(C)C)C1CC1
InChIInChI=1S/C17H34N4O2/c1-5-23-17(22)21-15(14-9-10-14)11-19-16(18)20-13(4)8-6-7-12(2)3/h12-15H,5-11H2,1-4H3,(H,21,22)(H3,18,19,20)
InChIKeyBETAMIVAIHKUIG-UHFFFAOYSA-N
XLogP2.63
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812410
ethyl N-[2-[[amino(propylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812432
ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812446
ethyl N-(6-methylheptan-2-yl)carbamate
CID 60652004
2-[2-[cyclopropyl(methyl)amino]propyl]-1-(6-methylheptan-2-yl)guanidine
CID 111099072
ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111828474
ethyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-1-cyclopropylethyl]carbamate
CID 111826638
ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate
CID 111812413
ethyl N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812394
ethyl N-[1-cyclopropyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111979000
1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
CID 63925910
1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine
CID 99816266

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate?
The IUPAC name of ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate (CID 111812397) is ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate is CCOC(=O)NC(C/N=C(\N)NC(C)CCCC(C)C)C1CC1.
What is the InChIKey of ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate?
The InChIKey is BETAMIVAIHKUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-5-23-17(22)21-15(14-9-10-14)11-19-16(18)20-13(4)8-6-7-12(2)3/h12-15H,5-11H2,1-4H3,(H,21,22)(H3,18,19,20).
What are the key properties of ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate?
ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate is sourced from PubChem (CID 111812397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).