1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea

C33H35Cl2N3O — CID 67721825

IUPAC1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea
SMILESCCC(CN(C(N)=O)c1ccc(N2CCC(Cc3ccccc3)CC2)c2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H35Cl2N3O/c1-2-25(26-12-13-29(34)30(35)21-26)22-38(33(36)39)32-15-14-31(27-10-6-7-11-28(27)32)37-18-16-24(17-19-37)20-23-8-4-3-5-9-23/h3-15,21,24-25H,2,16-20,22H2,1H3,(H2,36,39)
InChIKeyTVOXNBCOSNXDRV-UHFFFAOYSA-N
MW560.57 g/mol
LogP8.68
Rot. Bonds8

About 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea

1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea (PubChem CID 67721825) has the molecular formula C33H35Cl2N3O and a molecular weight of 560.57 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea
PubChem CID67721825
Molecular FormulaC33H35Cl2N3O
Molecular Weight560.57 g/mol
Exact Mass559.22
IUPAC Name1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea
SMILESCCC(CN(C(N)=O)c1ccc(N2CCC(Cc3ccccc3)CC2)c2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H35Cl2N3O/c1-2-25(26-12-13-29(34)30(35)21-26)22-38(33(36)39)32-15-14-31(27-10-6-7-11-28(27)32)37-18-16-24(17-19-37)20-23-8-4-3-5-9-23/h3-15,21,24-25H,2,16-20,22H2,1H3,(H2,36,39)
InChIKeyTVOXNBCOSNXDRV-UHFFFAOYSA-N
XLogP8.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea?
The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea (CID 67721825) is 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea.
What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea?
The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea is CCC(CN(C(N)=O)c1ccc(N2CCC(Cc3ccccc3)CC2)c2ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea?
The InChIKey is TVOXNBCOSNXDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O/c1-2-25(26-12-13-29(34)30(35)21-26)22-38(33(36)39)32-15-14-31(27-10-6-7-11-28(27)32)37-18-16-24(17-19-37)20-23-8-4-3-5-9-23/h3-15,21,24-25H,2,16-20,22H2,1H3,(H2,36,39).
What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea?
1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea has a molecular weight of 560.57 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea is sourced from PubChem (CID 67721825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).