(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide

C18H25F2N3O2 — CID 52503097

IUPAC(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
SMILESCCCC(=O)N1CCCN([C@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H25F2N3O2/c1-3-5-17(24)23-9-4-8-22(10-11-23)13(2)18(25)21-14-6-7-15(19)16(20)12-14/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,21,25)/t13-/m1/s1
InChIKeyPPCDSAQWIIZYKU-CYBMUJFWSA-N
MW353.41 g/mol
LogP2.63
Rot. Bonds5

About (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide

(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide (PubChem CID 52503097) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
PubChem CID52503097
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
SMILESCCCC(=O)N1CCCN([C@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H25F2N3O2/c1-3-5-17(24)23-9-4-8-22(10-11-23)13(2)18(25)21-14-6-7-15(19)16(20)12-14/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,21,25)/t13-/m1/s1
InChIKeyPPCDSAQWIIZYKU-CYBMUJFWSA-N
XLogP2.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 47068776
N-(3,4-difluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 42926177
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 30737955
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
CID 47068779
N-(3-chlorophenyl)-2-(4-propanoyl-1,4-diazepan-1-yl)propanamide
CID 87021789
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 30737865
N-(3,4-difluorophenyl)-2-(3-ethoxypiperidin-1-yl)propanamide
CID 86845418
N-(3,4-difluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 60500653
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
2-(azepan-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 46630970

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide (CID 52503097) is (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide is CCCC(=O)N1CCCN([C@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide?
The InChIKey is PPCDSAQWIIZYKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-3-5-17(24)23-9-4-8-22(10-11-23)13(2)18(25)21-14-6-7-15(19)16(20)12-14/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,21,25)/t13-/m1/s1.
What are the key properties of (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide?
(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide has a molecular weight of 353.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 52503097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).