N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide

C18H28N2O — CID 110640720

IUPACN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide
SMILESCc1ccc(N2CCC(CNC(=O)CC(C)C)C2)cc1C
InChIInChI=1S/C18H28N2O/c1-13(2)9-18(21)19-11-16-7-8-20(12-16)17-6-5-14(3)15(4)10-17/h5-6,10,13,16H,7-9,11-12H2,1-4H3,(H,19,21)
InChIKeyXKUUYGVYFUJUES-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.29
Rot. Bonds5

About N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide

N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide (PubChem CID 110640720) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide
PubChem CID110640720
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide
SMILESCc1ccc(N2CCC(CNC(=O)CC(C)C)C2)cc1C
InChIInChI=1S/C18H28N2O/c1-13(2)9-18(21)19-11-16-7-8-20(12-16)17-6-5-14(3)15(4)10-17/h5-6,10,13,16H,7-9,11-12H2,1-4H3,(H,19,21)
InChIKeyXKUUYGVYFUJUES-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414375
3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 110414411
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 110414406
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
CID 110640732
N-[[1-(4-methoxy-3-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62512616
N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]propanamide
CID 110640432
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N,N,2-trimethyl-5-[3-[(2-methylpropylamino)methyl]pyrrolidin-1-yl]aniline
CID 115378465
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-piperidin-4-ylbutanamide
CID 119871037

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide (CID 110640720) is N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide is Cc1ccc(N2CCC(CNC(=O)CC(C)C)C2)cc1C.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide?
The InChIKey is XKUUYGVYFUJUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13(2)9-18(21)19-11-16-7-8-20(12-16)17-6-5-14(3)15(4)10-17/h5-6,10,13,16H,7-9,11-12H2,1-4H3,(H,19,21).
What are the key properties of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide?
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide has a molecular weight of 288.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 110640720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).