N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

C22H34ClN3O3 — CID 55830252

IUPACN-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C(NC(=O)CC(C)C)C(C)C)CC1
InChIInChI=1S/C22H34ClN3O3/c1-15(2)12-20(27)24-21(16(3)4)22(28)26-10-8-25(9-11-26)14-17-13-18(23)6-7-19(17)29-5/h6-7,13,15-16,21H,8-12,14H2,1-5H3,(H,24,27)
InChIKeySJNMRRJJJGRYGE-UHFFFAOYSA-N
MW423.99 g/mol
LogP3.18
Rot. Bonds8

About N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 55830252) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
PubChem CID55830252
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC NameN-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C(NC(=O)CC(C)C)C(C)C)CC1
InChIInChI=1S/C22H34ClN3O3/c1-15(2)12-20(27)24-21(16(3)4)22(28)26-10-8-25(9-11-26)14-17-13-18(23)6-7-19(17)29-5/h6-7,13,15-16,21H,8-12,14H2,1-5H3,(H,24,27)
InChIKeySJNMRRJJJGRYGE-UHFFFAOYSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605150
(2R)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605149
(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119843709
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55597344
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51325438
N-[3-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 55830115
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 31001529
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
2,4-dichloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 134016848
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120641411

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (CID 55830252) is N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is COc1ccc(Cl)cc1CN1CCN(C(=O)C(NC(=O)CC(C)C)C(C)C)CC1.
What is the InChIKey of N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?
The InChIKey is SJNMRRJJJGRYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O3/c1-15(2)12-20(27)24-21(16(3)4)22(28)26-10-8-25(9-11-26)14-17-13-18(23)6-7-19(17)29-5/h6-7,13,15-16,21H,8-12,14H2,1-5H3,(H,24,27).
What are the key properties of N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?
N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 423.99 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 55830252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).