1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea

C13H24N4O2 — CID 138495673

IUPAC1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea
SMILESC=CC(=C/CC)/C(COC)=C(\C)N(N)C(=O)N(C)N
InChIInChI=1S/C13H24N4O2/c1-6-8-11(7-2)12(9-19-5)10(3)17(15)13(18)16(4)14/h7-8H,2,6,9,14-15H2,1,3-5H3/b11-8-,12-10+
InChIKeyHPHXPCKDJIUJFA-XNGMQHMOSA-N
MW268.36 g/mol
LogP1.53
Rot. Bonds6

About 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea

1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea (PubChem CID 138495673) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea
PubChem CID138495673
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea
SMILESC=CC(=C/CC)/C(COC)=C(\C)N(N)C(=O)N(C)N
InChIInChI=1S/C13H24N4O2/c1-6-8-11(7-2)12(9-19-5)10(3)17(15)13(18)16(4)14/h7-8H,2,6,9,14-15H2,1,3-5H3/b11-8-,12-10+
InChIKeyHPHXPCKDJIUJFA-XNGMQHMOSA-N
XLogP1.53
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
(E)-3-ethenyl-2-oxohex-3-enal
CID 143240518
3-ethenyl-2-ethoxyhexa-1,3-diene
CID 123543199
(4Z)-4-ethenyl-3-propan-2-ylidenehepta-1,4-diene
CID 145153838
(E)-2-ethenyl-N-ethylpent-2-enamide
CID 156641185
1,3-diamino-1-[(4Z,6Z)-9-methoxy-7-methylnona-1,4,6-trien-2-yl]-3-methylurea
CID 135190383
dimethylamino 2-methylpent-2-enoate;ethyl prop-2-enoate
CID 173160381
(3E,4E)-3-ethylidene-4-methylhepta-1,4-diene
CID 143688525
(E)-3-fluoro-4-methoxybut-2-en-1-amine
CID 42623609
1-[(E)-1-methoxy-3-methylpent-2-en-2-yl]-1-methylhydrazine
CID 170098615
(4E)-4-methoxyhepta-1,4-dien-3-one
CID 90944896
(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide
CID 167508057

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea (CID 138495673) is 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea is C=CC(=C/CC)/C(COC)=C(\C)N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea?
The InChIKey is HPHXPCKDJIUJFA-XNGMQHMOSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-6-8-11(7-2)12(9-19-5)10(3)17(15)13(18)16(4)14/h7-8H,2,6,9,14-15H2,1,3-5H3/b11-8-,12-10+.
What are the key properties of 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea?
1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea has a molecular weight of 268.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[(2Z,4Z)-4-ethenyl-3-(methoxymethyl)hepta-2,4-dien-2-yl]-3-methylurea is sourced from PubChem (CID 138495673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).