N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide

C18H19ClFN3O2 — CID 50962204

IUPACN-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide
SMILESCC(c1cccnc1)N(C)C(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O2/c1-12(13-4-3-9-21-11-13)23(2)18(25)8-7-17(24)22-14-5-6-16(20)15(19)10-14/h3-6,9-12H,7-8H2,1-2H3,(H,22,24)
InChIKeyHHBLPJMDPBMZCA-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.81
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide

N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide (PubChem CID 50962204) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide
PubChem CID50962204
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide
SMILESCC(c1cccnc1)N(C)C(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O2/c1-12(13-4-3-9-21-11-13)23(2)18(25)8-7-17(24)22-14-5-6-16(20)15(19)10-14/h3-6,9-12H,7-8H2,1-2H3,(H,22,24)
InChIKeyHHBLPJMDPBMZCA-UHFFFAOYSA-N
XLogP3.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]acetamide
CID 97089206
N-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023700
N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide
CID 113136167
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
N-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 25239194
N-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 39819250
N-(3,4-dichlorophenyl)-2-[methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]acetamide
CID 9348587
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
N-(3-chloro-4-fluorophenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052405
3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 109013179
2-(3-bromophenyl)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 95690418
3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113125917

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide (CID 50962204) is N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide is CC(c1cccnc1)N(C)C(=O)CCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide?
The InChIKey is HHBLPJMDPBMZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-12(13-4-3-9-21-11-13)23(2)18(25)8-7-17(24)22-14-5-6-16(20)15(19)10-14/h3-6,9-12H,7-8H2,1-2H3,(H,22,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide?
N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide has a molecular weight of 363.82 g/mol, XLogP of 3.81, 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-fluorophenyl)-N'-methyl-N'-(1-pyridin-3-ylethyl)butanediamide is sourced from PubChem (CID 50962204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).