2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C30H40N4O — CID 69178361

IUPAC2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC1(C#N)CC1)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C30H40N4O/c1-22(2)19-27(28(35)32-30(21-31)13-14-30)25-8-6-7-24(20-25)23-9-11-26(12-10-23)33-15-17-34(18-16-33)29(3,4)5/h6-12,20,22,27H,13-19H2,1-5H3,(H,32,35)
InChIKeyGHXWESMUIFRGNF-UHFFFAOYSA-N
MW472.68 g/mol
LogP5.58
Rot. Bonds7

About 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide

2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 69178361) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID69178361
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC Name2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC1(C#N)CC1)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C30H40N4O/c1-22(2)19-27(28(35)32-30(21-31)13-14-30)25-8-6-7-24(20-25)23-9-11-26(12-10-23)33-15-17-34(18-16-33)29(3,4)5/h6-12,20,22,27H,13-19H2,1-5H3,(H,32,35)
InChIKeyGHXWESMUIFRGNF-UHFFFAOYSA-N
XLogP5.58
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide
CID 22972551
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182
(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 69470276
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 69178361) is 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide is CC(C)CC(C(=O)NC1(C#N)CC1)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1.
What is the InChIKey of 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is GHXWESMUIFRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O/c1-22(2)19-27(28(35)32-30(21-31)13-14-30)25-8-6-7-24(20-25)23-9-11-26(12-10-23)33-15-17-34(18-16-33)29(3,4)5/h6-12,20,22,27H,13-19H2,1-5H3,(H,32,35).
What are the key properties of 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 472.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 69178361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).