N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide

C16H22ClN3O — CID 66209613

IUPACN-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide
SMILESCC1C2CNCC2CN1CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O/c1-11-15-9-18-8-12(15)10-20(11)6-5-16(21)19-14-4-2-3-13(17)7-14/h2-4,7,11-12,15,18H,5-6,8-10H2,1H3,(H,19,21)
InChIKeyQRKSMENGVKTMPM-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.21
Rot. Bonds4

About N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide

N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide (PubChem CID 66209613) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide
PubChem CID66209613
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide
SMILESCC1C2CNCC2CN1CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O/c1-11-15-9-18-8-12(15)10-20(11)6-5-16(21)19-14-4-2-3-13(17)7-14/h2-4,7,11-12,15,18H,5-6,8-10H2,1H3,(H,19,21)
InChIKeyQRKSMENGVKTMPM-UHFFFAOYSA-N
XLogP2.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(3-methylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide (CID 66209613) is N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide is CC1C2CNCC2CN1CCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide?
The InChIKey is QRKSMENGVKTMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-15-9-18-8-12(15)10-20(11)6-5-16(21)19-14-4-2-3-13(17)7-14/h2-4,7,11-12,15,18H,5-6,8-10H2,1H3,(H,19,21).
What are the key properties of N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide?
N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide has a molecular weight of 307.82 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide is sourced from PubChem (CID 66209613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).