1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea

C28H41ClN4O2 — CID 22911241

IUPAC1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea
SMILESCCCCNC(=O)Nc1cc(C(C)(C)C)ccc1OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H41ClN4O2/c1-5-6-14-30-27(34)31-25-21-22(28(2,3)4)8-13-26(25)35-20-7-15-32-16-18-33(19-17-32)24-11-9-23(29)10-12-24/h8-13,21H,5-7,14-20H2,1-4H3,(H2,30,31,34)
InChIKeyHPJRIZPVARWPSW-UHFFFAOYSA-N
MW501.12 g/mol
LogP6.15
Rot. Bonds10

About 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea

1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea (PubChem CID 22911241) has the molecular formula C28H41ClN4O2 and a molecular weight of 501.12 g/mol. Its IUPAC name is 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea
PubChem CID22911241
Molecular FormulaC28H41ClN4O2
Molecular Weight501.12 g/mol
Exact Mass500.29
IUPAC Name1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea
SMILESCCCCNC(=O)Nc1cc(C(C)(C)C)ccc1OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H41ClN4O2/c1-5-6-14-30-27(34)31-25-21-22(28(2,3)4)8-13-26(25)35-20-7-15-32-16-18-33(19-17-32)24-11-9-23(29)10-12-24/h8-13,21H,5-7,14-20H2,1-4H3,(H2,30,31,34)
InChIKeyHPJRIZPVARWPSW-UHFFFAOYSA-N
XLogP6.15
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.12
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 22430341
N'-tert-butyl-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389873
5-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42273491
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-N'-(2-methoxyphenyl)oxamide
CID 42389893
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-N'-(4-ethoxyphenyl)oxamide
CID 42389794
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-3-(3-methoxy-4-methylphenyl)urea
CID 1258258
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
CID 70411215
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388899
N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4310467

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea?
The IUPAC name of 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea (CID 22911241) is 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea?
The canonical SMILES for 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea is CCCCNC(=O)Nc1cc(C(C)(C)C)ccc1OCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea?
The InChIKey is HPJRIZPVARWPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN4O2/c1-5-6-14-30-27(34)31-25-21-22(28(2,3)4)8-13-26(25)35-20-7-15-32-16-18-33(19-17-32)24-11-9-23(29)10-12-24/h8-13,21H,5-7,14-20H2,1-4H3,(H2,30,31,34).
What are the key properties of 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea?
1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea has a molecular weight of 501.12 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-tert-butyl-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]urea is sourced from PubChem (CID 22911241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).