benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane

C25H36N2O3 — CID 88791171

IUPACbenzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
SMILESC#CCOCOc1ccc(NC(=O)N(C)C)cc1.CCCCCC.c1ccccc1
InChIInChI=1S/C13H16N2O3.C6H6.C6H14/c1-4-9-17-10-18-12-7-5-11(6-8-12)14-13(16)15(2)3;1-2-4-6-5-3-1;1-3-5-6-4-2/h1,5-8H,9-10H2,2-3H3,(H,14,16);1-6H;3-6H2,1-2H3
InChIKeyLIZYBVKDIFNEKI-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.04
Rot. Bonds8

About benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane

benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane (PubChem CID 88791171) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane.

Molecular Properties

Compound Namebenzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
PubChem CID88791171
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Namebenzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
SMILESC#CCOCOc1ccc(NC(=O)N(C)C)cc1.CCCCCC.c1ccccc1
InChIInChI=1S/C13H16N2O3.C6H6.C6H14/c1-4-9-17-10-18-12-7-5-11(6-8-12)14-13(16)15(2)3;1-2-4-6-5-3-1;1-3-5-6-4-2/h1,5-8H,9-10H2,2-3H3,(H,14,16);1-6H;3-6H2,1-2H3
InChIKeyLIZYBVKDIFNEKI-UHFFFAOYSA-N
XLogP6.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
2-[4-[[methyl(pentyl)carbamoyl]amino]phenoxy]acetic acid
CID 63772899
ethyl 2-[4-(dimethylcarbamoylamino)phenoxy]acetate
CID 23823192
[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid
CID 88834767
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71860767
1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 144819633
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71981543
1-amino-3-(4-ethoxyphenyl)-1-methylurea
CID 154129806
2-[(4-ethoxyphenyl)carbamoyl-methylamino]acetic acid
CID 43318374
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408

Frequently Asked Questions

What is the IUPAC name of benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane?
The IUPAC name of benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane (CID 88791171) is benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane.
What is the SMILES notation for benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane?
The canonical SMILES for benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane is C#CCOCOc1ccc(NC(=O)N(C)C)cc1.CCCCCC.c1ccccc1.
What is the InChIKey of benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane?
The InChIKey is LIZYBVKDIFNEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.C6H6.C6H14/c1-4-9-17-10-18-12-7-5-11(6-8-12)14-13(16)15(2)3;1-2-4-6-5-3-1;1-3-5-6-4-2/h1,5-8H,9-10H2,2-3H3,(H,14,16);1-6H;3-6H2,1-2H3.
What are the key properties of benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane?
benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane has a molecular weight of 412.57 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane is sourced from PubChem (CID 88791171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).