1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea

C13H24N4O2 — CID 135190383

IUPAC1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea
SMILESC=C(C/C=C\C=C(\C)CCOC)N(N)C(=O)N(C)N
InChIInChI=1S/C13H24N4O2/c1-11(9-10-19-4)7-5-6-8-12(2)17(15)13(18)16(3)14/h5-7H,2,8-10,14-15H2,1,3-4H3/b6-5-,11-7-
InChIKeyIJBWYMHJGCJAEM-FUVGTJSASA-N
MW268.36 g/mol
LogP1.53
Rot. Bonds7

About 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea

1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea (PubChem CID 135190383) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea
PubChem CID135190383
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea
SMILESC=C(C/C=C\C=C(\C)CCOC)N(N)C(=O)N(C)N
InChIInChI=1S/C13H24N4O2/c1-11(9-10-19-4)7-5-6-8-12(2)17(15)13(18)16(3)14/h5-7H,2,8-10,14-15H2,1,3-4H3/b6-5-,11-7-
InChIKeyIJBWYMHJGCJAEM-FUVGTJSASA-N
XLogP1.53
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 88635558
[(3E,5E)-3-methyl-7-phenylhepta-3,5-dienyl] benzoate
CID 164676348
5-methoxy-3-methylidenepentan-2-one;bis(5-methoxy-2-methylpent-1-en-3-one)
CID 91201755
(E)-1-chloro-5-methoxy-3-methylpent-2-ene
CID 13181461
1,2-dimethoxyethane;tris(prop-1-ene)
CID 159658676

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea (CID 135190383) is 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea is C=C(C/C=C\C=C(\C)CCOC)N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea?
The InChIKey is IJBWYMHJGCJAEM-FUVGTJSASA-N. The full InChI is InChI=1S/C13H24N4O2/c1-11(9-10-19-4)7-5-6-8-12(2)17(15)13(18)16(3)14/h5-7H,2,8-10,14-15H2,1,3-4H3/b6-5-,11-7-.
What are the key properties of 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea?
1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea has a molecular weight of 268.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea is sourced from PubChem (CID 135190383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).