N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide

C19H28ClN3O2 — CID 50957798

IUPACN-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)CC2CCN(C(C)C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O2/c1-13(2)23-8-7-15(12-23)11-22(4)19(25)10-18(24)21-16-6-5-14(3)17(20)9-16/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,21,24)
InChIKeyYXKSCYZZHNSOFY-UHFFFAOYSA-N
MW365.91 g/mol
LogP3.17
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide

N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide (PubChem CID 50957798) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide
PubChem CID50957798
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)CC2CCN(C(C)C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O2/c1-13(2)23-8-7-15(12-23)11-22(4)19(25)10-18(24)21-16-6-5-14(3)17(20)9-16/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,21,24)
InChIKeyYXKSCYZZHNSOFY-UHFFFAOYSA-N
XLogP3.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269
1-(3-chloro-4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 24528836
4-amino-N-(3-chloro-4-methylphenyl)pentanamide;hydrochloride
CID 120558654
(3S)-N-(3-chloro-4-methylphenyl)-1-methylpiperidine-3-carboxamide
CID 99773447
2-[acetyl(cyclopropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113158419
N-(3-chloro-4-methylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859260
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
N'-(3-chloro-4-methylphenyl)-N-cycloheptylpropanediamide
CID 108951589
N-(3-chloro-4-methylphenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112706053
N-(3-chloro-4-methylphenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607404
N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]acetamide
CID 52502615
1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 16842233

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide (CID 50957798) is N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide is Cc1ccc(NC(=O)CC(=O)N(C)CC2CCN(C(C)C)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide?
The InChIKey is YXKSCYZZHNSOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-13(2)23-8-7-15(12-23)11-22(4)19(25)10-18(24)21-16-6-5-14(3)17(20)9-16/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,21,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide?
N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide has a molecular weight of 365.91 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-methyl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanediamide is sourced from PubChem (CID 50957798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).