1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea

C23H38N3O2+ — CID 58109942

IUPAC1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
SMILESC=C(O)CC1(NC(=O)Nc2ccc(CCCCCCCC)cc2)C[N+](C)(C)C1
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)24-22(28)25-23(16-19(2)27)17-26(3,4)18-23/h12-15H,2,5-11,16-18H2,1,3-4H3,(H2-,24,25,27,28)/p+1
InChIKeyDTDDRBCGFLTGJZ-UHFFFAOYSA-O
MW388.58 g/mol
LogP5.00
Rot. Bonds11

About 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea

1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea (PubChem CID 58109942) has the molecular formula C23H38N3O2+ and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
PubChem CID58109942
Molecular FormulaC23H38N3O2+
Molecular Weight388.58 g/mol
Exact Mass388.30
IUPAC Name1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
SMILESC=C(O)CC1(NC(=O)Nc2ccc(CCCCCCCC)cc2)C[N+](C)(C)C1
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)24-22(28)25-23(16-19(2)27)17-26(3,4)18-23/h12-15H,2,5-11,16-18H2,1,3-4H3,(H2-,24,25,27,28)/p+1
InChIKeyDTDDRBCGFLTGJZ-UHFFFAOYSA-O
XLogP5.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183333
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
1-(4-heptylphenyl)-3-propylurea
CID 142021842
N-(4-heptylphenyl)heptanamide
CID 101077737
1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
CID 71030102
1-(1H-indol-6-yl)-3-(4-octylphenyl)urea
CID 155412325
1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
CID 68847192
1-(2-bromoethyl)-3-(4-heptylphenyl)urea
CID 86013146
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
1-cyclohexyl-3-(4-hexylphenyl)urea
CID 4231179
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
3-(4-dodecylphenyl)-1,1-diphenylurea
CID 14256057

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea?
The IUPAC name of 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea (CID 58109942) is 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea.
What is the SMILES notation for 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea?
The canonical SMILES for 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea is C=C(O)CC1(NC(=O)Nc2ccc(CCCCCCCC)cc2)C[N+](C)(C)C1.
What is the InChIKey of 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea?
The InChIKey is DTDDRBCGFLTGJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H37N3O2/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)24-22(28)25-23(16-19(2)27)17-26(3,4)18-23/h12-15H,2,5-11,16-18H2,1,3-4H3,(H2-,24,25,27,28)/p+1.
What are the key properties of 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea?
1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea has a molecular weight of 388.58 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea is sourced from PubChem (CID 58109942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).