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

C18H26ClN5O3 — CID 97099947

IUPACN-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCCNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C18H26ClN5O3/c1-4-20-17(26)22-16(25)13(3)23-7-9-24(10-8-23)18(27)21-14-6-5-12(2)15(19)11-14/h5-6,11,13H,4,7-10H2,1-3H3,(H,21,27)(H2,20,22,25,26)/t13-/m1/s1
InChIKeyJXVMFRZFIKFISB-CYBMUJFWSA-N
MW395.89 g/mol
LogP2.03
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 97099947) has the molecular formula C18H26ClN5O3 and a molecular weight of 395.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID97099947
Molecular FormulaC18H26ClN5O3
Molecular Weight395.89 g/mol
Exact Mass395.17
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCCNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C18H26ClN5O3/c1-4-20-17(26)22-16(25)13(3)23-7-9-24(10-8-23)18(27)21-14-6-5-12(2)15(19)11-14/h5-6,11,13H,4,7-10H2,1-3H3,(H,21,27)(H2,20,22,25,26)/t13-/m1/s1
InChIKeyJXVMFRZFIKFISB-CYBMUJFWSA-N
XLogP2.03
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 97246729
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
2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 87017625
4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113104199
4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide
CID 95320635
N-(ethylcarbamoyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]propanamide
CID 47073336
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 46563112
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 97099947) is N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide is CCNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is JXVMFRZFIKFISB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26ClN5O3/c1-4-20-17(26)22-16(25)13(3)23-7-9-24(10-8-23)18(27)21-14-6-5-12(2)15(19)11-14/h5-6,11,13H,4,7-10H2,1-3H3,(H,21,27)(H2,20,22,25,26)/t13-/m1/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 97099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).