1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea

C34H28Cl2N4O3 — CID 154071699

IUPAC1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(Cc4ccc5c(c4)OC=CO5)CC3)cc2)c1
InChIInChI=1S/C34H28Cl2N4O3/c35-27-18-28(36)20-29(19-27)38-34(41)40(30-7-5-25(6-8-30)26-3-1-2-23(16-26)21-37)31-10-12-39(13-11-31)22-24-4-9-32-33(17-24)43-15-14-42-32/h1-9,14-20,31H,10-13,22H2,(H,38,41)
InChIKeyAWMZZWGUDLNYKS-UHFFFAOYSA-N
MW611.53 g/mol
LogP8.48
Rot. Bonds6

About 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea

1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 154071699) has the molecular formula C34H28Cl2N4O3 and a molecular weight of 611.53 g/mol. Its IUPAC name is 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
PubChem CID154071699
Molecular FormulaC34H28Cl2N4O3
Molecular Weight611.53 g/mol
Exact Mass610.15
IUPAC Name1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(Cc4ccc5c(c4)OC=CO5)CC3)cc2)c1
InChIInChI=1S/C34H28Cl2N4O3/c35-27-18-28(36)20-29(19-27)38-34(41)40(30-7-5-25(6-8-30)26-3-1-2-23(16-26)21-37)31-10-12-39(13-11-31)22-24-4-9-32-33(17-24)43-15-14-42-32/h1-9,14-20,31H,10-13,22H2,(H,38,41)
InChIKeyAWMZZWGUDLNYKS-UHFFFAOYSA-N
XLogP8.48
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
CID 59037368
3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile
CID 59834754
1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea
CID 59037257
1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11786476
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10240226
N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide
CID 10209906
1-(1-benzylpiperidin-4-yl)-1-(3-cyanophenyl)-3-(2-hydroxyethyl)urea
CID 70086808
1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea
CID 11306487
1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 10195939
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
CID 20792824
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
CID 59037289
methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
CID 10240193

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea (CID 154071699) is 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea is N#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(Cc4ccc5c(c4)OC=CO5)CC3)cc2)c1.
What is the InChIKey of 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is AWMZZWGUDLNYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N4O3/c35-27-18-28(36)20-29(19-27)38-34(41)40(30-7-5-25(6-8-30)26-3-1-2-23(16-26)21-37)31-10-12-39(13-11-31)22-24-4-9-32-33(17-24)43-15-14-42-32/h1-9,14-20,31H,10-13,22H2,(H,38,41).
What are the key properties of 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea?
1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 611.53 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 154071699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).