(E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine

C16H31N5O — CID 144552402

IUPAC(E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine
SMILESCC/C(C)=C(C)/N=C/C(CN(N)/C(C)=C(\N)COC)=C(\C)N
InChIInChI=1S/C16H31N5O/c1-7-11(2)13(4)20-8-15(12(3)17)9-21(19)14(5)16(18)10-22-6/h8H,7,9-10,17-19H2,1-6H3/b13-11+,15-12-,16-14-,20-8+
InChIKeyFZOIZAJHCFMLLK-OKDDBCQMSA-N
MW309.46 g/mol
LogP2.01
Rot. Bonds8

About (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine

(E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine (PubChem CID 144552402) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine
PubChem CID144552402
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name(E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine
SMILESCC/C(C)=C(C)/N=C/C(CN(N)/C(C)=C(\N)COC)=C(\C)N
InChIInChI=1S/C16H31N5O/c1-7-11(2)13(4)20-8-15(12(3)17)9-21(19)14(5)16(18)10-22-6/h8H,7,9-10,17-19H2,1-6H3/b13-11+,15-12-,16-14-,20-8+
InChIKeyFZOIZAJHCFMLLK-OKDDBCQMSA-N
XLogP2.01
TPSA102.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine?
The IUPAC name of (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine (CID 144552402) is (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine.
What is the SMILES notation for (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine?
The canonical SMILES for (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine is CC/C(C)=C(C)/N=C/C(CN(N)/C(C)=C(\N)COC)=C(\C)N.
What is the InChIKey of (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine?
The InChIKey is FZOIZAJHCFMLLK-OKDDBCQMSA-N. The full InChI is InChI=1S/C16H31N5O/c1-7-11(2)13(4)20-8-15(12(3)17)9-21(19)14(5)16(18)10-22-6/h8H,7,9-10,17-19H2,1-6H3/b13-11+,15-12-,16-14-,20-8+.
What are the key properties of (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine?
(E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine has a molecular weight of 309.46 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[amino-[(Z)-3-amino-4-methoxybut-2-en-2-yl]amino]methyl]-4-[(E)-3-methylpent-2-en-2-yl]iminobut-2-en-2-amine is sourced from PubChem (CID 144552402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).