2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide

C19H31N3OS — CID 95773149

IUPAC2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCSCC[C@@H](C)N(C)CC(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H31N3OS/c1-16(10-13-24-3)21(2)15-19(23)20-14-17-6-8-18(9-7-17)22-11-4-5-12-22/h6-9,16H,4-5,10-15H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyVCXJLKFELYZESA-MRXNPFEDSA-N
MW349.54 g/mol
LogP2.98
Rot. Bonds9

About 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide

2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide (PubChem CID 95773149) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
PubChem CID95773149
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCSCC[C@@H](C)N(C)CC(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H31N3OS/c1-16(10-13-24-3)21(2)15-19(23)20-14-17-6-8-18(9-7-17)22-11-4-5-12-22/h6-9,16H,4-5,10-15H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyVCXJLKFELYZESA-MRXNPFEDSA-N
XLogP2.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 110908399
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 100758181
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanamide
CID 43778128
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
N-ethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777709
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 30272473
N-ethyl-2-[(4-piperidin-1-ylphenyl)methylamino]acetamide
CID 43398950
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 55850501
N-benzyl-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156273
N-[(4-pyrrolidin-1-ylphenyl)methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 35619356
N-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777789

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide (CID 95773149) is 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide is CSCC[C@@H](C)N(C)CC(=O)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
The InChIKey is VCXJLKFELYZESA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-16(10-13-24-3)21(2)15-19(23)20-14-17-6-8-18(9-7-17)22-11-4-5-12-22/h6-9,16H,4-5,10-15H2,1-3H3,(H,20,23)/t16-/m1/s1.
What are the key properties of 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide has a molecular weight of 349.54 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 95773149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).