(Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide

C16H33N5O — CID 90245962

IUPAC(Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide
SMILESCCN(C)CCCNC(=O)C/C=C\N/C=N/CCCN(C)C
InChIInChI=1S/C16H33N5O/c1-5-21(4)14-8-12-19-16(22)9-6-10-17-15-18-11-7-13-20(2)3/h6,10,15H,5,7-9,11-14H2,1-4H3,(H,17,18)(H,19,22)/b10-6-
InChIKeyMPHAQQSBXLNZRO-POHAHGRESA-N
MW311.47 g/mol
LogP0.92
Rot. Bonds13

About (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide

(Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide (PubChem CID 90245962) has the molecular formula C16H33N5O and a molecular weight of 311.47 g/mol. Its IUPAC name is (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide.

Molecular Properties

Compound Name(Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide
PubChem CID90245962
Molecular FormulaC16H33N5O
Molecular Weight311.47 g/mol
Exact Mass311.27
IUPAC Name(Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide
SMILESCCN(C)CCCNC(=O)C/C=C\N/C=N/CCCN(C)C
InChIInChI=1S/C16H33N5O/c1-5-21(4)14-8-12-19-16(22)9-6-10-17-15-18-11-7-13-20(2)3/h6,10,15H,5,7-9,11-14H2,1-4H3,(H,17,18)(H,19,22)/b10-6-
InChIKeyMPHAQQSBXLNZRO-POHAHGRESA-N
XLogP0.92
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide?
The IUPAC name of (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide (CID 90245962) is (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide.
What is the SMILES notation for (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide?
The canonical SMILES for (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide is CCN(C)CCCNC(=O)C/C=C\N/C=N/CCCN(C)C.
What is the InChIKey of (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide?
The InChIKey is MPHAQQSBXLNZRO-POHAHGRESA-N. The full InChI is InChI=1S/C16H33N5O/c1-5-21(4)14-8-12-19-16(22)9-6-10-17-15-18-11-7-13-20(2)3/h6,10,15H,5,7-9,11-14H2,1-4H3,(H,17,18)(H,19,22)/b10-6-.
What are the key properties of (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide?
(Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide has a molecular weight of 311.47 g/mol, XLogP of 0.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(dimethylamino)propyliminomethylamino]-N-[3-[ethyl(methyl)amino]propyl]but-3-enamide is sourced from PubChem (CID 90245962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).