4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

C20H30ClN5O3 — CID 97246729

IUPAC4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C20H30ClN5O3/c1-13-6-7-15(12-16(13)21)22-19(29)26-10-8-25(9-11-26)14(2)17(27)23-18(28)24-20(3,4)5/h6-7,12,14H,8-11H2,1-5H3,(H,22,29)(H2,23,24,27,28)/t14-/m1/s1
InChIKeyOOXWZUGVDKGFGP-CQSZACIVSA-N
MW423.95 g/mol
LogP2.81
Rot. Bonds3

About 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 97246729) has the molecular formula C20H30ClN5O3 and a molecular weight of 423.95 g/mol. Its IUPAC name is 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID97246729
Molecular FormulaC20H30ClN5O3
Molecular Weight423.95 g/mol
Exact Mass423.20
IUPAC Name4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C20H30ClN5O3/c1-13-6-7-15(12-16(13)21)22-19(29)26-10-8-25(9-11-26)14(2)17(27)23-18(28)24-20(3,4)5/h6-7,12,14H,8-11H2,1-5H3,(H,22,29)(H2,23,24,27,28)/t14-/m1/s1
InChIKeyOOXWZUGVDKGFGP-CQSZACIVSA-N
XLogP2.81
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 97099947
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
4-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 25478294
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423
N-(tert-butylcarbamoyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 46563161
(2S)-2-(4-benzhydrylpiperazin-1-yl)-N-(tert-butylcarbamoyl)propanamide
CID 9275115
N-(tert-butylcarbamoyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680027
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 55820059
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113104199
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (CID 97246729) is 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1Cl.
What is the InChIKey of 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is OOXWZUGVDKGFGP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H30ClN5O3/c1-13-6-7-15(12-16(13)21)22-19(29)26-10-8-25(9-11-26)14(2)17(27)23-18(28)24-20(3,4)5/h6-7,12,14H,8-11H2,1-5H3,(H,22,29)(H2,23,24,27,28)/t14-/m1/s1.
What are the key properties of 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 423.95 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 97246729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).