1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea

C21H27ClN4O2 — CID 1257639

IUPAC1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O2/c1-16-3-5-17(6-4-16)26-13-11-25(12-14-26)10-9-23-21(27)24-20-8-7-18(28-2)15-19(20)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyBSDOUICROFSMKJ-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.60
Rot. Bonds6

About 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea

1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea (PubChem CID 1257639) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea
PubChem CID1257639
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O2/c1-16-3-5-17(6-4-16)26-13-11-25(12-14-26)10-9-23-21(27)24-20-8-7-18(28-2)15-19(20)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyBSDOUICROFSMKJ-UHFFFAOYSA-N
XLogP3.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea (CID 1257639) is 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea is COc1ccc(NC(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea?
The InChIKey is BSDOUICROFSMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-16-3-5-17(6-4-16)26-13-11-25(12-14-26)10-9-23-21(27)24-20-8-7-18(28-2)15-19(20)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea?
1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 402.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 1257639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).