1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea

C25H34N4O4 — CID 3537073

IUPAC1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(OC)cc3OC)cc2)CC1
InChIInChI=1S/C25H34N4O4/c1-4-5-6-7-24(30)29-16-14-28(15-17-29)20-10-8-19(9-11-20)26-25(31)27-22-13-12-21(32-2)18-23(22)33-3/h8-13,18H,4-7,14-17H2,1-3H3,(H2,26,27,31)
InChIKeyRXAICGNSDUXCPX-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.58
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea

1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea (PubChem CID 3537073) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
PubChem CID3537073
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(OC)cc3OC)cc2)CC1
InChIInChI=1S/C25H34N4O4/c1-4-5-6-7-24(30)29-16-14-28(15-17-29)20-10-8-19(9-11-20)26-25(31)27-22-13-12-21(32-2)18-23(22)33-3/h8-13,18H,4-7,14-17H2,1-3H3,(H2,26,27,31)
InChIKeyRXAICGNSDUXCPX-UHFFFAOYSA-N
XLogP4.58
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]urea
CID 1056825
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1-(2,4-dimethoxyphenyl)-3-[4-(3-methoxypyrrolidin-1-yl)phenyl]urea
CID 90595543
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
N-butyl-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 3970845
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
1-(2,4-difluorophenyl)-3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 42768647
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea (CID 3537073) is 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea is CCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(OC)cc3OC)cc2)CC1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
The InChIKey is RXAICGNSDUXCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-4-5-6-7-24(30)29-16-14-28(15-17-29)20-10-8-19(9-11-20)26-25(31)27-22-13-12-21(32-2)18-23(22)33-3/h8-13,18H,4-7,14-17H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea has a molecular weight of 454.57 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 3537073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).