1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine

C43H56Cl4N6O — CID 159904542

IUPAC1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine
SMILESCC(N)c1cccc(Cl)c1Cl.CC(NC(=O)N(Cc1ccccc1)C1CCN(C)CC1)c1cccc(Cl)c1Cl.CN1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C22H27Cl2N3O.C13H20N2.C8H9Cl2N/c1-16(19-9-6-10-20(23)21(19)24)25-22(28)27(15-17-7-4-3-5-8-17)18-11-13-26(2)14-12-18;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;1-5(11)6-3-2-4-7(9)8(6)10/h3-10,16,18H,11-15H2,1-2H3,(H,25,28);2-6,13-14H,7-11H2,1H3;2-5H,11H2,1H3
InChIKeyNWJZGFPGYZIDCY-UHFFFAOYSA-N
MW814.77 g/mol
LogP10.24
Rot. Bonds9

About 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine

1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine (PubChem CID 159904542) has the molecular formula C43H56Cl4N6O and a molecular weight of 814.77 g/mol. Its IUPAC name is 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine.

Molecular Properties

Compound Name1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine
PubChem CID159904542
Molecular FormulaC43H56Cl4N6O
Molecular Weight814.77 g/mol
Exact Mass812.33
IUPAC Name1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine
SMILESCC(N)c1cccc(Cl)c1Cl.CC(NC(=O)N(Cc1ccccc1)C1CCN(C)CC1)c1cccc(Cl)c1Cl.CN1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C22H27Cl2N3O.C13H20N2.C8H9Cl2N/c1-16(19-9-6-10-20(23)21(19)24)25-22(28)27(15-17-7-4-3-5-8-17)18-11-13-26(2)14-12-18;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;1-5(11)6-3-2-4-7(9)8(6)10/h3-10,16,18H,11-15H2,1-2H3,(H,25,28);2-6,13-14H,7-11H2,1H3;2-5H,11H2,1H3
InChIKeyNWJZGFPGYZIDCY-UHFFFAOYSA-N
XLogP10.24
TPSA76.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.77
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
CID 70653571
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
CID 70653331
1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea
CID 70653361
3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
CID 70653329
1-[(2-chlorophenyl)methyl]-3-[2-(2,3-dichlorophenyl)propyl]-1-(1-methylpiperidin-4-yl)urea
CID 126763051
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
3-[1-(3-chloro-2-methylphenyl)propyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
CID 70653454
CID 160909097
CID 160909097
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
3-[1-(2-chlorophenyl)ethyl]-1-ethyl-1-(oxan-4-yl)urea
CID 119074169
N-benzyl-2-[1-(2-chlorophenyl)ethylamino]-N-cyclopropylacetamide
CID 78896142

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine?
The IUPAC name of 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine (CID 159904542) is 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine.
What is the SMILES notation for 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine?
The canonical SMILES for 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine is CC(N)c1cccc(Cl)c1Cl.CC(NC(=O)N(Cc1ccccc1)C1CCN(C)CC1)c1cccc(Cl)c1Cl.CN1CCC(NCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine?
The InChIKey is NWJZGFPGYZIDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O.C13H20N2.C8H9Cl2N/c1-16(19-9-6-10-20(23)21(19)24)25-22(28)27(15-17-7-4-3-5-8-17)18-11-13-26(2)14-12-18;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;1-5(11)6-3-2-4-7(9)8(6)10/h3-10,16,18H,11-15H2,1-2H3,(H,25,28);2-6,13-14H,7-11H2,1H3;2-5H,11H2,1H3.
What are the key properties of 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine?
1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine has a molecular weight of 814.77 g/mol, XLogP of 10.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine is sourced from PubChem (CID 159904542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).