3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile

C28H30Cl2N4O — CID 59834762

IUPAC3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
SMILESCN1CCC(C(CN[C@@H](O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H30Cl2N4O/c1-34-11-9-22(10-12-34)27(18-32-28(35)33-26-15-24(29)14-25(30)16-26)21-7-5-20(6-8-21)23-4-2-3-19(13-23)17-31/h2-8,13-16,22,27-28,32-33,35H,9-12,18H2,1H3/t27?,28-/m1/s1
InChIKeyRBUMLJVMKMTJSD-PLYLYKGUSA-N
MW509.48 g/mol
LogP5.94
Rot. Bonds8

About 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile

3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile (PubChem CID 59834762) has the molecular formula C28H30Cl2N4O and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
PubChem CID59834762
Molecular FormulaC28H30Cl2N4O
Molecular Weight509.48 g/mol
Exact Mass508.18
IUPAC Name3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
SMILESCN1CCC(C(CN[C@@H](O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H30Cl2N4O/c1-34-11-9-22(10-12-34)27(18-32-28(35)33-26-15-24(29)14-25(30)16-26)21-7-5-20(6-8-21)23-4-2-3-19(13-23)17-31/h2-8,13-16,22,27-28,32-33,35H,9-12,18H2,1H3/t27?,28-/m1/s1
InChIKeyRBUMLJVMKMTJSD-PLYLYKGUSA-N
XLogP5.94
TPSA71.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile
CID 72574136
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
[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
CID 59834776
(R)-[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
CID 148829243
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
CID 20792865
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
CID 20792824
[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 20792830
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea
CID 20792864
(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol
CID 59834772
N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide
CID 10209906
2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11756387
4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide
CID 143014573

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile (CID 59834762) is 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile is CN1CCC(C(CN[C@@H](O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
The InChIKey is RBUMLJVMKMTJSD-PLYLYKGUSA-N. The full InChI is InChI=1S/C28H30Cl2N4O/c1-34-11-9-22(10-12-34)27(18-32-28(35)33-26-15-24(29)14-25(30)16-26)21-7-5-20(6-8-21)23-4-2-3-19(13-23)17-31/h2-8,13-16,22,27-28,32-33,35H,9-12,18H2,1H3/t27?,28-/m1/s1.
What are the key properties of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile has a molecular weight of 509.48 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile is sourced from PubChem (CID 59834762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).