1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea

C12H23N3O — CID 134406181

IUPAC1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea
SMILESCCCNC(=O)NC/C(C)=C/C=C(/C)NC
InChIInChI=1S/C12H23N3O/c1-5-8-14-12(16)15-9-10(2)6-7-11(3)13-4/h6-7,13H,5,8-9H2,1-4H3,(H2,14,15,16)/b10-6+,11-7-
InChIKeyUBUWFQVTLXTQNG-QZTBCQRESA-N
MW225.34 g/mol
LogP1.77
Rot. Bonds6

About 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea

1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea (PubChem CID 134406181) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea.

Molecular Properties

Compound Name1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea
PubChem CID134406181
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea
SMILESCCCNC(=O)NC/C(C)=C/C=C(/C)NC
InChIInChI=1S/C12H23N3O/c1-5-8-14-12(16)15-9-10(2)6-7-11(3)13-4/h6-7,13H,5,8-9H2,1-4H3,(H2,14,15,16)/b10-6+,11-7-
InChIKeyUBUWFQVTLXTQNG-QZTBCQRESA-N
XLogP1.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea?
The IUPAC name of 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea (CID 134406181) is 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea.
What is the SMILES notation for 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea?
The canonical SMILES for 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea is CCCNC(=O)NC/C(C)=C/C=C(/C)NC.
What is the InChIKey of 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea?
The InChIKey is UBUWFQVTLXTQNG-QZTBCQRESA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-8-14-12(16)15-9-10(2)6-7-11(3)13-4/h6-7,13H,5,8-9H2,1-4H3,(H2,14,15,16)/b10-6+,11-7-.
What are the key properties of 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea?
1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea has a molecular weight of 225.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea is sourced from PubChem (CID 134406181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).