3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide

C20H33ClN4O — CID 7497289

IUPAC3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
SMILESCN1CCN([C@@H](CNC(=O)C(C)(C)CCl)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C20H33ClN4O/c1-20(2,15-21)19(26)22-14-18(25-12-10-24(5)11-13-25)16-6-8-17(9-7-16)23(3)4/h6-9,18H,10-15H2,1-5H3,(H,22,26)/t18-/m0/s1
InChIKeyLRPYPUDLHVQDAH-SFHVURJKSA-N
MW380.96 g/mol
LogP2.42
Rot. Bonds7

About 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide

3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide (PubChem CID 7497289) has the molecular formula C20H33ClN4O and a molecular weight of 380.96 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
PubChem CID7497289
Molecular FormulaC20H33ClN4O
Molecular Weight380.96 g/mol
Exact Mass380.23
IUPAC Name3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
SMILESCN1CCN([C@@H](CNC(=O)C(C)(C)CCl)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C20H33ClN4O/c1-20(2,15-21)19(26)22-14-18(25-12-10-24(5)11-13-25)16-6-8-17(9-7-16)23(3)4/h6-9,18H,10-15H2,1-5H3,(H,22,26)/t18-/m0/s1
InChIKeyLRPYPUDLHVQDAH-SFHVURJKSA-N
XLogP2.42
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 43956751
N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645376
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 18583688
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
2,2-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 7384743
N'-cyclopentyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645074
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
CID 7497127
5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 43956712
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496527
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 30642863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide (CID 7497289) is 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide is CN1CCN([C@@H](CNC(=O)C(C)(C)CCl)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is LRPYPUDLHVQDAH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33ClN4O/c1-20(2,15-21)19(26)22-14-18(25-12-10-24(5)11-13-25)16-6-8-17(9-7-16)23(3)4/h6-9,18H,10-15H2,1-5H3,(H,22,26)/t18-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide?
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 380.96 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 7497289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).