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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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).