N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide

C27H39N3O — CID 44570451

IUPACN-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide
SMILESCC(C)CCC(=O)N(C)Cc1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C27H39N3O/c1-20(2)10-15-27(31)29(5)19-25-8-6-7-9-26(25)24-13-11-23(12-14-24)18-30-16-21(3)28-22(4)17-30/h6-9,11-14,20-22,28H,10,15-19H2,1-5H3/t21-,22+
InChIKeyKSNRUZJAAQHMRG-SZPZYZBQSA-N
MW421.63 g/mol
LogP4.93
Rot. Bonds8

About N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide

N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide (PubChem CID 44570451) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide
PubChem CID44570451
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC NameN-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide
SMILESCC(C)CCC(=O)N(C)Cc1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C27H39N3O/c1-20(2)10-15-27(31)29(5)19-25-8-6-7-9-26(25)24-13-11-23(12-14-24)18-30-16-21(3)28-22(4)17-30/h6-9,11-14,20-22,28H,10,15-19H2,1-5H3/t21-,22+
InChIKeyKSNRUZJAAQHMRG-SZPZYZBQSA-N
XLogP4.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide with MolForge

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Related Compounds

AR-M1000390
CID 9841259
1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
SB 699551 dihydrochloride
CID 11983346
N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
CID 702493
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide?
The IUPAC name of N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide (CID 44570451) is N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide.
What is the SMILES notation for N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide?
The canonical SMILES for N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide is CC(C)CCC(=O)N(C)Cc1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1.
What is the InChIKey of N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide?
The InChIKey is KSNRUZJAAQHMRG-SZPZYZBQSA-N. The full InChI is InChI=1S/C27H39N3O/c1-20(2)10-15-27(31)29(5)19-25-8-6-7-9-26(25)24-13-11-23(12-14-24)18-30-16-21(3)28-22(4)17-30/h6-9,11-14,20-22,28H,10,15-19H2,1-5H3/t21-,22+.
What are the key properties of N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide?
N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide has a molecular weight of 421.63 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N,4-dimethylpentanamide is sourced from PubChem (CID 44570451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).