3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide

C18H29N3O — CID 39112758

IUPAC3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCc1ccc(N2CCCC2)c(N)c1
InChIInChI=1S/C18H29N3O/c1-14(2)9-10-20-18(22)8-6-15-5-7-17(16(19)13-15)21-11-3-4-12-21/h5,7,13-14H,3-4,6,8-12,19H2,1-2H3,(H,20,22)
InChIKeyVFFTXCPRMHAUIF-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.96
Rot. Bonds7

About 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide

3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide (PubChem CID 39112758) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide
PubChem CID39112758
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCc1ccc(N2CCCC2)c(N)c1
InChIInChI=1S/C18H29N3O/c1-14(2)9-10-20-18(22)8-6-15-5-7-17(16(19)13-15)21-11-3-4-12-21/h5,7,13-14H,3-4,6,8-12,19H2,1-2H3,(H,20,22)
InChIKeyVFFTXCPRMHAUIF-UHFFFAOYSA-N
XLogP2.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-[4-(dimethylamino)butyl]propanamide
CID 39112746
3-(3-amino-4-pyrrolidin-1-ylphenyl)-N,N-bis(2-methylpropyl)propanamide
CID 39131071
3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 39112705
3-[3-amino-4-(4-methylpiperazin-1-yl)phenyl]-N-(2-methoxyethyl)propanamide
CID 39112865
3-(3-amino-4-morpholin-4-ylphenyl)-N-pentylpropanamide
CID 39112930
3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-methylbutyl)propanamide
CID 94759187
3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070972
3-(3-amino-4-morpholin-4-ylphenyl)-N-butan-2-ylpropanamide
CID 82027749
3-(4-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 56919846
3-[3-amino-4-(4-methylpiperazin-1-yl)phenyl]-N-cyclopropylpropanamide
CID 39112878
N-(3-methylbutyl)-3-(4-sulfamoylphenyl)propanamide
CID 60651835
3-[3-amino-4-(4-methylpiperidin-1-yl)phenyl]-N-(furan-2-ylmethyl)propanamide
CID 39112783

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide (CID 39112758) is 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CCc1ccc(N2CCCC2)c(N)c1.
What is the InChIKey of 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide?
The InChIKey is VFFTXCPRMHAUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)9-10-20-18(22)8-6-15-5-7-17(16(19)13-15)21-11-3-4-12-21/h5,7,13-14H,3-4,6,8-12,19H2,1-2H3,(H,20,22).
What are the key properties of 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide?
3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide has a molecular weight of 303.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 39112758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).