1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea

C21H22ClN5O2 — CID 54352577

IUPAC1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea
SMILES[C-]#[N+]c1cc(Cl)c(NNC(=O)NCCCCOc2ccc(C)cc2C)cc1[N+]#[C-]
InChIInChI=1S/C21H22ClN5O2/c1-14-7-8-20(15(2)11-14)29-10-6-5-9-25-21(28)27-26-17-13-19(24-4)18(23-3)12-16(17)22/h7-8,11-13,26H,5-6,9-10H2,1-2H3,(H2,25,27,28)
InChIKeyOOETXHPQMLQLLY-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.54
Rot. Bonds8

About 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea

1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea (PubChem CID 54352577) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea
PubChem CID54352577
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea
SMILES[C-]#[N+]c1cc(Cl)c(NNC(=O)NCCCCOc2ccc(C)cc2C)cc1[N+]#[C-]
InChIInChI=1S/C21H22ClN5O2/c1-14-7-8-20(15(2)11-14)29-10-6-5-9-25-21(28)27-26-17-13-19(24-4)18(23-3)12-16(17)22/h7-8,11-13,26H,5-6,9-10H2,1-2H3,(H2,25,27,28)
InChIKeyOOETXHPQMLQLLY-UHFFFAOYSA-N
XLogP5.54
TPSA71.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
1-(2,4-dichlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973750
1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]urea
CID 18716817
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea
CID 59057856
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
N-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 17142931
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596
1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene
CID 91159290
1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea
CID 18716911

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea?
The IUPAC name of 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea (CID 54352577) is 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea.
What is the SMILES notation for 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea?
The canonical SMILES for 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea is [C-]#[N+]c1cc(Cl)c(NNC(=O)NCCCCOc2ccc(C)cc2C)cc1[N+]#[C-].
What is the InChIKey of 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea?
The InChIKey is OOETXHPQMLQLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-14-7-8-20(15(2)11-14)29-10-6-5-9-25-21(28)27-26-17-13-19(24-4)18(23-3)12-16(17)22/h7-8,11-13,26H,5-6,9-10H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea?
1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea has a molecular weight of 411.89 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea is sourced from PubChem (CID 54352577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).