1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea

C23H38N4O3 — CID 89220522

IUPAC1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
SMILESC=C(C)NC(=O)Nc1ccc(C)c(NC(=O)NCCCOCC(CC)CCCC)c1
InChIInChI=1S/C23H38N4O3/c1-6-8-10-19(7-2)16-30-14-9-13-24-22(28)27-21-15-20(12-11-18(21)5)26-23(29)25-17(3)4/h11-12,15,19H,3,6-10,13-14,16H2,1-2,4-5H3,(H2,24,27,28)(H2,25,26,29)
InChIKeyQXPOFGCSWRDPBC-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.39
Rot. Bonds13

About 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea

1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea (PubChem CID 89220522) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
PubChem CID89220522
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
SMILESC=C(C)NC(=O)Nc1ccc(C)c(NC(=O)NCCCOCC(CC)CCCC)c1
InChIInChI=1S/C23H38N4O3/c1-6-8-10-19(7-2)16-30-14-9-13-24-22(28)27-21-15-20(12-11-18(21)5)26-23(29)25-17(3)4/h11-12,15,19H,3,6-10,13-14,16H2,1-2,4-5H3,(H2,24,27,28)(H2,25,26,29)
InChIKeyQXPOFGCSWRDPBC-UHFFFAOYSA-N
XLogP5.39
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea with MolForge

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Related Compounds

1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate
CID 5003240
1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
CID 102416260
1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3671941
1-(2,6-dichlorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3676115
1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3724637
ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate
CID 58918485
2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate
CID 6437504
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3585678

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea?
The IUPAC name of 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea (CID 89220522) is 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea.
What is the SMILES notation for 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea?
The canonical SMILES for 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea is C=C(C)NC(=O)Nc1ccc(C)c(NC(=O)NCCCOCC(CC)CCCC)c1.
What is the InChIKey of 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea?
The InChIKey is QXPOFGCSWRDPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-6-8-10-19(7-2)16-30-14-9-13-24-22(28)27-21-15-20(12-11-18(21)5)26-23(29)25-17(3)4/h11-12,15,19H,3,6-10,13-14,16H2,1-2,4-5H3,(H2,24,27,28)(H2,25,26,29).
What are the key properties of 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea?
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea has a molecular weight of 418.58 g/mol, XLogP of 5.39, 13 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea is sourced from PubChem (CID 89220522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).