1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea

C57H66Cl4N10O3 — CID 160782961

IUPAC1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(C3CCNC3)cc2)c(C)c1.CN1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1.O=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29N3O.C18H20Cl2N4O.C17H17Cl2N3O/c1-3-4-5-17-6-11-21(16(2)14-17)25-22(26)24-20-9-7-18(8-10-20)19-12-13-23-15-19;1-23-8-10-24(11-9-23)15-5-2-13(3-6-15)21-18(25)22-14-4-7-16(19)17(20)12-14;18-15-6-5-14(9-16(15)19)22-17(23)21-13-3-1-11(2-4-13)12-7-8-20-10-12/h6-11,14,19,23H,3-5,12-13,15H2,1-2H3,(H2,24,25,26);2-7,12H,8-11H2,1H3,(H2,21,22,25);1-6,9,12,20H,7-8,10H2,(H2,21,22,23)
InChIKeySAUZQNUDQVWNEH-UHFFFAOYSA-N
MW1081.03 g/mol
LogP14.16
Rot. Bonds12

About 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea

1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea (PubChem CID 160782961) has the molecular formula C57H66Cl4N10O3 and a molecular weight of 1081.03 g/mol. Its IUPAC name is 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea
PubChem CID160782961
Molecular FormulaC57H66Cl4N10O3
Molecular Weight1081.03 g/mol
Exact Mass1078.41
IUPAC Name1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(C3CCNC3)cc2)c(C)c1.CN1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1.O=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29N3O.C18H20Cl2N4O.C17H17Cl2N3O/c1-3-4-5-17-6-11-21(16(2)14-17)25-22(26)24-20-9-7-18(8-10-20)19-12-13-23-15-19;1-23-8-10-24(11-9-23)15-5-2-13(3-6-15)21-18(25)22-14-4-7-16(19)17(20)12-14;18-15-6-5-14(9-16(15)19)22-17(23)21-13-3-1-11(2-4-13)12-7-8-20-10-12/h6-11,14,19,23H,3-5,12-13,15H2,1-2H3,(H2,24,25,26);2-7,12H,8-11H2,1H3,(H2,21,22,25);1-6,9,12,20H,7-8,10H2,(H2,21,22,23)
InChIKeySAUZQNUDQVWNEH-UHFFFAOYSA-N
XLogP14.16
TPSA153.93 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.03
LogP ≤ 514.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The IUPAC name of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea (CID 160782961) is 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea.
What is the SMILES notation for 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The canonical SMILES for 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea is CCCCc1ccc(NC(=O)Nc2ccc(C3CCNC3)cc2)c(C)c1.CN1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1.O=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The InChIKey is SAUZQNUDQVWNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.C18H20Cl2N4O.C17H17Cl2N3O/c1-3-4-5-17-6-11-21(16(2)14-17)25-22(26)24-20-9-7-18(8-10-20)19-12-13-23-15-19;1-23-8-10-24(11-9-23)15-5-2-13(3-6-15)21-18(25)22-14-4-7-16(19)17(20)12-14;18-15-6-5-14(9-16(15)19)22-17(23)21-13-3-1-11(2-4-13)12-7-8-20-10-12/h6-11,14,19,23H,3-5,12-13,15H2,1-2H3,(H2,24,25,26);2-7,12H,8-11H2,1H3,(H2,21,22,25);1-6,9,12,20H,7-8,10H2,(H2,21,22,23).
What are the key properties of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea has a molecular weight of 1081.03 g/mol, XLogP of 14.16, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea;1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea is sourced from PubChem (CID 160782961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).