1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea

C17H28N4O2 — CID 4569722

IUPAC1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCC)c1
InChIInChI=1S/C17H28N4O2/c1-4-6-10-18-16(22)20-14-9-8-13(3)15(12-14)21-17(23)19-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyOCHXAFDXWVMHQC-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.84
Rot. Bonds8

About 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea

1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea (PubChem CID 4569722) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
PubChem CID4569722
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCC)c1
InChIInChI=1S/C17H28N4O2/c1-4-6-10-18-16(22)20-14-9-8-13(3)15(12-14)21-17(23)19-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyOCHXAFDXWVMHQC-UHFFFAOYSA-N
XLogP3.84
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
CID 2757353
1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
CID 166386334
1-butyl-3-(3-methyl-4-pyridinyl)urea
CID 103881201
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
1-(4-aminophenyl)-3-butylurea
CID 28785616
4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122080070

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea?
The IUPAC name of 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea (CID 4569722) is 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea?
The canonical SMILES for 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea is CCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCC)c1.
What is the InChIKey of 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea?
The InChIKey is OCHXAFDXWVMHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-6-10-18-16(22)20-14-9-8-13(3)15(12-14)21-17(23)19-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea?
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea has a molecular weight of 320.44 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea is sourced from PubChem (CID 4569722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).