N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C21H35N5O2 — CID 7645376

IUPACN'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)NC(C)(C)C)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H35N5O2/c1-21(2,3)23-20(28)19(27)22-15-18(26-13-11-25(6)12-14-26)16-7-9-17(10-8-16)24(4)5/h7-10,18H,11-15H2,1-6H3,(H,22,27)(H,23,28)/t18-/m0/s1
InChIKeyVNSKLWLIINDKEO-SFHVURJKSA-N
MW389.54 g/mol
LogP1.07
Rot. Bonds5

About N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 7645376) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID7645376
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)NC(C)(C)C)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H35N5O2/c1-21(2,3)23-20(28)19(27)22-15-18(26-13-11-25(6)12-14-26)16-7-9-17(10-8-16)24(4)5/h7-10,18H,11-15H2,1-6H3,(H,22,27)(H,23,28)/t18-/m0/s1
InChIKeyVNSKLWLIINDKEO-SFHVURJKSA-N
XLogP1.07
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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]-2,2-dimethylpropanamide
CID 43956751
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 18583688
N'-cyclopentyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645074
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'-phenyloxamide
CID 43996738
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 7497289
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 30642863
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 18583705
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 43996750
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30642833
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18583681

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 7645376) is N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CN1CCN([C@@H](CNC(=O)C(=O)NC(C)(C)C)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is VNSKLWLIINDKEO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-21(2,3)23-20(28)19(27)22-15-18(26-13-11-25(6)12-14-26)16-7-9-17(10-8-16)24(4)5/h7-10,18H,11-15H2,1-6H3,(H,22,27)(H,23,28)/t18-/m0/s1.
What are the key properties of N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 389.54 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 7645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).