N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide

C23H31N5O3 — CID 9475158

IUPACN-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide
SMILESCN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)25-20(29)15-27-11-13-28(14-12-27)21(30)16-26(4)22(31)19-10-9-17-7-5-6-8-18(17)24-19/h5-10H,11-16H2,1-4H3,(H,25,29)
InChIKeyUPVQULVBVDSJPY-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.37
Rot. Bonds5

About N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide

N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide (PubChem CID 9475158) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide
PubChem CID9475158
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide
SMILESCN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)25-20(29)15-27-11-13-28(14-12-27)21(30)16-26(4)22(31)19-10-9-17-7-5-6-8-18(17)24-19/h5-10H,11-16H2,1-4H3,(H,25,29)
InChIKeyUPVQULVBVDSJPY-UHFFFAOYSA-N
XLogP1.37
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(Dimethylamino)ethyl)acridine-4-carboxamide
CID 107805
SB 222200
CID 6604009
2-Quinolinecarboxamide, N-hydroxy-
CID 148031
9-amino-N-(3-(dimethylamino)propyl)acridine-4-carboxamide
CID 150238
SB 414240
CID 9806459
1-(2-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-isoquinolinecarboxamide
CID 15870543
2-(piperazin-1-ylcarbonyl)-1H-indole
CID 921599
4-butyl-N-(quinolin-3-yl)benzamide
CID 1860395
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 2849628
Quinoline-2-carbohydrazide
CID 246466
2-N,6-N-bis(2,6-dimethylphenyl)pyridine-2,6-dicarboxamide
CID 1010589
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4060730

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide?
The IUPAC name of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide (CID 9475158) is N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide?
The canonical SMILES for N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide is CN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide?
The InChIKey is UPVQULVBVDSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,3)25-20(29)15-27-11-13-28(14-12-27)21(30)16-26(4)22(31)19-10-9-17-7-5-6-8-18(17)24-19/h5-10H,11-16H2,1-4H3,(H,25,29).
What are the key properties of N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide?
N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 9475158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).