1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea

C31H31Cl2N3O3 — CID 169040104

IUPAC1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(OCc2ccc(OCCN3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C31H31Cl2N3O3/c32-27-13-10-23(20-28(27)33)34-31(37)35-29-14-15-30(26-7-3-2-6-25(26)29)39-21-22-8-11-24(12-9-22)38-19-18-36-16-4-1-5-17-36/h2-3,6-15,20H,1,4-5,16-19,21H2,(H2,34,35,37)
InChIKeyUCLOCBVZLRVMRD-UHFFFAOYSA-N
MW564.51 g/mol
LogP8.23
Rot. Bonds9

About 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea

1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea (PubChem CID 169040104) has the molecular formula C31H31Cl2N3O3 and a molecular weight of 564.51 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
PubChem CID169040104
Molecular FormulaC31H31Cl2N3O3
Molecular Weight564.51 g/mol
Exact Mass563.17
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(OCc2ccc(OCCN3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C31H31Cl2N3O3/c32-27-13-10-23(20-28(27)33)34-31(37)35-29-14-15-30(26-7-3-2-6-25(26)29)39-21-22-8-11-24(12-9-22)38-19-18-36-16-4-1-5-17-36/h2-3,6-15,20H,1,4-5,16-19,21H2,(H2,34,35,37)
InChIKeyUCLOCBVZLRVMRD-UHFFFAOYSA-N
XLogP8.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
CID 169040107
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea
CID 18384063
1-[2-methyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]-3-(pyridin-2-ylmethyl)urea
CID 169302239
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-chlorophenyl)cyclopentane-1-carboxamide
CID 100666686
1-(3,4-dichlorophenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 60590463
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184
1-(2-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]urea
CID 6464249
2-chloro-5-phenylmethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 72710604
1-(2-ethoxy-5-trimethylsilylphenyl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 11409584
1-[3-tert-butyl-1-[4-(ethoxysulfonimidoyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-(ethoxysulfonimidoyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;1-[3-tert-butyl-1-[4-(ethoxysulfonimidoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 159629684
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
CID 100689409

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea (CID 169040104) is 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(OCc2ccc(OCCN3CCCCC3)cc2)c2ccccc12.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea?
The InChIKey is UCLOCBVZLRVMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O3/c32-27-13-10-23(20-28(27)33)34-31(37)35-29-14-15-30(26-7-3-2-6-25(26)29)39-21-22-8-11-24(12-9-22)38-19-18-36-16-4-1-5-17-36/h2-3,6-15,20H,1,4-5,16-19,21H2,(H2,34,35,37).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 564.51 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 169040104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).