1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea

C22H27F2N5O2 — CID 122181327

IUPAC1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H27F2N5O2/c1-31-21-7-3-2-6-20(21)29-14-12-28(13-15-29)11-5-4-10-25-22(30)27-26-17-8-9-18(23)19(24)16-17/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,30)/b27-26+
InChIKeyNPWPDDLAKMBGPN-CYYJNZCTSA-N
MW431.49 g/mol
LogP4.37
Rot. Bonds8

About 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea

1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea (PubChem CID 122181327) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea
PubChem CID122181327
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H27F2N5O2/c1-31-21-7-3-2-6-20(21)29-14-12-28(13-15-29)11-5-4-10-25-22(30)27-26-17-8-9-18(23)19(24)16-17/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,30)/b27-26+
InChIKeyNPWPDDLAKMBGPN-CYYJNZCTSA-N
XLogP4.37
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea (CID 122181327) is 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea is COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea?
The InChIKey is NPWPDDLAKMBGPN-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-31-21-7-3-2-6-20(21)29-14-12-28(13-15-29)11-5-4-10-25-22(30)27-26-17-8-9-18(23)19(24)16-17/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,30)/b27-26+.
What are the key properties of 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea?
1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea has a molecular weight of 431.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 122181327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).