N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide

C21H28FN3O — CID 109020993

IUPACN-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCNCc2ccccc2F)c(C)c1
InChIInChI=1S/C21H28FN3O/c1-4-25(5-2)18-10-11-20(16(3)14-18)24-21(26)12-13-23-15-17-8-6-7-9-19(17)22/h6-11,14,23H,4-5,12-13,15H2,1-3H3,(H,24,26)
InChIKeyPGQJRZKKVFEDNE-UHFFFAOYSA-N
MW357.47 g/mol
LogP4.10
Rot. Bonds9

About N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide

N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide (PubChem CID 109020993) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide
PubChem CID109020993
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCNCc2ccccc2F)c(C)c1
InChIInChI=1S/C21H28FN3O/c1-4-25(5-2)18-10-11-20(16(3)14-18)24-21(26)12-13-23-15-17-8-6-7-9-19(17)22/h6-11,14,23H,4-5,12-13,15H2,1-3H3,(H,24,26)
InChIKeyPGQJRZKKVFEDNE-UHFFFAOYSA-N
XLogP4.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-3-[(2-methylphenyl)methylamino]propanamide
CID 109019401
N-[4-(diethylamino)-2-methylphenyl]-2-[(2-fluorophenyl)methylamino]acetamide
CID 108997613
N-[4-(diethylamino)phenyl]-3-[(2-fluorophenyl)methylamino]propanamide
CID 109020959
N-[4-(diethylamino)-2-methylphenyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109020065
N-[4-(diethylamino)-2-methylphenyl]-3-(pyridin-4-ylmethylamino)propanamide
CID 109024075
N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide
CID 109012165
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-ethylphenyl)propanediamide
CID 108953999
N-[4-(diethylamino)-2-methylphenyl]-3-(3-fluoroanilino)propanamide
CID 109042083
N-[4-(diethylamino)-2-methylphenyl]-N'-(2,6-difluorophenyl)oxamide
CID 108522130
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyanilino)propanamide
CID 109039466

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide (CID 109020993) is N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide is CCN(CC)c1ccc(NC(=O)CCNCc2ccccc2F)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide?
The InChIKey is PGQJRZKKVFEDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-4-25(5-2)18-10-11-20(16(3)14-18)24-21(26)12-13-23-15-17-8-6-7-9-19(17)22/h6-11,14,23H,4-5,12-13,15H2,1-3H3,(H,24,26).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide?
N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide has a molecular weight of 357.47 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide is sourced from PubChem (CID 109020993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).