1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea

C24H43N3O — CID 20826590

IUPAC1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C24H43N3O/c1-5-8-9-10-11-12-13-14-15-16-19-25-24(28)26-23-18-17-22(20-21(23)4)27(6-2)7-3/h17-18,20H,5-16,19H2,1-4H3,(H2,25,26,28)
InChIKeyKOOOMIVNCOYOTQ-UHFFFAOYSA-N
MW389.63 g/mol
LogP6.88
Rot. Bonds15

About 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea

1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea (PubChem CID 20826590) has the molecular formula C24H43N3O and a molecular weight of 389.63 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
PubChem CID20826590
Molecular FormulaC24H43N3O
Molecular Weight389.63 g/mol
Exact Mass389.34
IUPAC Name1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C24H43N3O/c1-5-8-9-10-11-12-13-14-15-16-19-25-24(28)26-23-18-17-22(20-21(23)4)27(6-2)7-3/h17-18,20H,5-16,19H2,1-4H3,(H2,25,26,28)
InChIKeyKOOOMIVNCOYOTQ-UHFFFAOYSA-N
XLogP6.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
N'-[4-(diethylamino)-2-methylphenyl]-N-(5-hydroxypentyl)oxamide
CID 108525861
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride
CID 108881458
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108902455
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639
1-[2-(2-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108900384
1-[4-(diethylamino)-2-methylphenyl]-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970527
1-[4-(diethylamino)-2-methylphenyl]-3-(2-phenoxyethyl)urea chloride
CID 108887125
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880371
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea?
The IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea (CID 20826590) is 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea.
What is the SMILES notation for 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea?
The canonical SMILES for 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea is CCCCCCCCCCCCNC(=O)Nc1ccc(N(CC)CC)cc1C.
What is the InChIKey of 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea?
The InChIKey is KOOOMIVNCOYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O/c1-5-8-9-10-11-12-13-14-15-16-19-25-24(28)26-23-18-17-22(20-21(23)4)27(6-2)7-3/h17-18,20H,5-16,19H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea?
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea has a molecular weight of 389.63 g/mol, XLogP of 6.88, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea is sourced from PubChem (CID 20826590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).