1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea

C20H37N3O — CID 118900904

IUPAC1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea
SMILESC=CCCCCNC(=O)N(CCCCC=C)N(C)CCCCC=C
InChIInChI=1S/C20H37N3O/c1-5-8-11-14-17-21-20(24)23(19-16-13-10-7-3)22(4)18-15-12-9-6-2/h5-7H,1-3,8-19H2,4H3,(H,21,24)
InChIKeyKYNQILCUSHKXBJ-UHFFFAOYSA-N
MW335.54 g/mol
LogP4.91
Rot. Bonds16

About 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea

1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea (PubChem CID 118900904) has the molecular formula C20H37N3O and a molecular weight of 335.54 g/mol. Its IUPAC name is 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea.

Molecular Properties

Compound Name1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea
PubChem CID118900904
Molecular FormulaC20H37N3O
Molecular Weight335.54 g/mol
Exact Mass335.29
IUPAC Name1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea
SMILESC=CCCCCNC(=O)N(CCCCC=C)N(C)CCCCC=C
InChIInChI=1S/C20H37N3O/c1-5-8-11-14-17-21-20(24)23(19-16-13-10-7-3)22(4)18-15-12-9-6-2/h5-7H,1-3,8-19H2,4H3,(H,21,24)
InChIKeyKYNQILCUSHKXBJ-UHFFFAOYSA-N
XLogP4.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hex-5-enyl-3-methylurea
CID 171623663
N-methylhex-5-en-1-amine;2,2,2-trifluoro-N-hex-5-enyl-N-methylacetamide
CID 158997171
methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
CID 109483865
N-[2-(dimethylcarbamoylamino)ethyl]-2-(prop-2-enylamino)acetamide
CID 83110912
1,3-dipentyl-1-prop-2-enylsulfanylurea
CID 88765921
(E)-N-pent-4-enylbut-2-enamide
CID 122404178
2-[[butylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110043703
N-iodo-N-methyloct-7-en-1-amine
CID 170105765
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
2-diethoxyphosphoryl-N-hex-5-enylacetamide
CID 102260976
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea?
The IUPAC name of 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea (CID 118900904) is 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea.
What is the SMILES notation for 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea?
The canonical SMILES for 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea is C=CCCCCNC(=O)N(CCCCC=C)N(C)CCCCC=C.
What is the InChIKey of 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea?
The InChIKey is KYNQILCUSHKXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O/c1-5-8-11-14-17-21-20(24)23(19-16-13-10-7-3)22(4)18-15-12-9-6-2/h5-7H,1-3,8-19H2,4H3,(H,21,24).
What are the key properties of 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea?
1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea has a molecular weight of 335.54 g/mol, XLogP of 4.91, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hex-5-enyl)-1-[hex-5-enyl(methyl)amino]urea is sourced from PubChem (CID 118900904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).