1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea

C18H29N3O — CID 138460584

IUPAC1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea
SMILESC=C/C(=C\N(C)C)CCNC(=O)NCCCC1=CCCC=C1
InChIInChI=1S/C18H29N3O/c1-4-16(15-21(2)3)12-14-20-18(22)19-13-8-11-17-9-6-5-7-10-17/h4,6,9-10,15H,1,5,7-8,11-14H2,2-3H3,(H2,19,20,22)/b16-15+
InChIKeyRZFKPOCKWNMDIJ-FOCLMDBBSA-N
MW303.45 g/mol
LogP3.36
Rot. Bonds9

About 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea

1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea (PubChem CID 138460584) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea.

Molecular Properties

Compound Name1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea
PubChem CID138460584
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea
SMILESC=C/C(=C\N(C)C)CCNC(=O)NCCCC1=CCCC=C1
InChIInChI=1S/C18H29N3O/c1-4-16(15-21(2)3)12-14-20-18(22)19-13-8-11-17-9-6-5-7-10-17/h4,6,9-10,15H,1,5,7-8,11-14H2,2-3H3,(H2,19,20,22)/b16-15+
InChIKeyRZFKPOCKWNMDIJ-FOCLMDBBSA-N
XLogP3.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine
CID 144937648
4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
CID 143761015
4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide
CID 168995900
N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine
CID 144925841
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea
CID 144833913
1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea
CID 89324346
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
CID 144833912
3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propan-1-ol
CID 173159504
2-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]ethanol
CID 173159398
N-cyclohexa-1,5-dien-1-ylprop-2-enamide;molecular hydrogen
CID 177135488
3-cyclohexa-1,5-dien-1-yl-N-ethylsulfonylpropanamide;molecular hydrogen
CID 156816521
(Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide
CID 155714614

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea?
The IUPAC name of 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea (CID 138460584) is 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea.
What is the SMILES notation for 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea?
The canonical SMILES for 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea is C=C/C(=C\N(C)C)CCNC(=O)NCCCC1=CCCC=C1.
What is the InChIKey of 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea?
The InChIKey is RZFKPOCKWNMDIJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-16(15-21(2)3)12-14-20-18(22)19-13-8-11-17-9-6-5-7-10-17/h4,6,9-10,15H,1,5,7-8,11-14H2,2-3H3,(H2,19,20,22)/b16-15+.
What are the key properties of 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea?
1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea has a molecular weight of 303.45 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-[(3Z)-3-(dimethylaminomethylidene)pent-4-enyl]urea is sourced from PubChem (CID 138460584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).