ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide

C14H29IN4O2 — CID 111812410

IUPACethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)NCCC(C)C)C1CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-4-20-14(19)18-12(11-5-6-11)9-17-13(15)16-8-7-10(2)3;/h10-12H,4-9H2,1-3H3,(H,18,19)(H3,15,16,17);1H
InChIKeyZOXVMAOPYQPXNO-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.08
Rot. Bonds8

About ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide

ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide (PubChem CID 111812410) has the molecular formula C14H29IN4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
PubChem CID111812410
Molecular FormulaC14H29IN4O2
Molecular Weight412.32 g/mol
Exact Mass412.13
IUPAC Nameethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)NCCC(C)C)C1CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-4-20-14(19)18-12(11-5-6-11)9-17-13(15)16-8-7-10(2)3;/h10-12H,4-9H2,1-3H3,(H,18,19)(H3,15,16,17);1H
InChIKeyZOXVMAOPYQPXNO-UHFFFAOYSA-N
XLogP2.08
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide (CID 111812410) is ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide is CCOC(=O)NC(C/N=C(\N)NCCC(C)C)C1CC1.I.
What is the InChIKey of ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
The InChIKey is ZOXVMAOPYQPXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2.HI/c1-4-20-14(19)18-12(11-5-6-11)9-17-13(15)16-8-7-10(2)3;/h10-12H,4-9H2,1-3H3,(H,18,19)(H3,15,16,17);1H.
What are the key properties of ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide?
ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[amino-(3-methylbutylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111812410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).