4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide

C19H29F2N3O2 — CID 145029923

IUPAC4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide
SMILESCC(C)CCCCCNC(=O)NC(CCc1cc(F)cc(F)c1)C(N)=O
InChIInChI=1S/C19H29F2N3O2/c1-13(2)6-4-3-5-9-23-19(26)24-17(18(22)25)8-7-14-10-15(20)12-16(21)11-14/h10-13,17H,3-9H2,1-2H3,(H2,22,25)(H2,23,24,26)
InChIKeySHNYDRIKPBECGS-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.27
Rot. Bonds11

About 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide

4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide (PubChem CID 145029923) has the molecular formula C19H29F2N3O2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide
PubChem CID145029923
Molecular FormulaC19H29F2N3O2
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide
SMILESCC(C)CCCCCNC(=O)NC(CCc1cc(F)cc(F)c1)C(N)=O
InChIInChI=1S/C19H29F2N3O2/c1-13(2)6-4-3-5-9-23-19(26)24-17(18(22)25)8-7-14-10-15(20)12-16(21)11-14/h10-13,17H,3-9H2,1-2H3,(H2,22,25)(H2,23,24,26)
InChIKeySHNYDRIKPBECGS-UHFFFAOYSA-N
XLogP3.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide
CID 118934263
[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 118934170
[2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 145029898
(2R)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-4-methylpentanamide
CID 104903415
[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934349
2-[2-(3,5-difluorophenyl)ethylamino]-N-(3-methylbutyl)propanamide
CID 62305792
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
(2R)-2-[2-(3,5-difluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009319
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
1-methyl-3-(7-methyloctyl)urea
CID 71899901
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
2-amino-4-fluoro-N-(7-methyloctyl)benzamide
CID 62075011

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide?
The IUPAC name of 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide (CID 145029923) is 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide?
The canonical SMILES for 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide is CC(C)CCCCCNC(=O)NC(CCc1cc(F)cc(F)c1)C(N)=O.
What is the InChIKey of 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide?
The InChIKey is SHNYDRIKPBECGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O2/c1-13(2)6-4-3-5-9-23-19(26)24-17(18(22)25)8-7-14-10-15(20)12-16(21)11-14/h10-13,17H,3-9H2,1-2H3,(H2,22,25)(H2,23,24,26).
What are the key properties of 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide?
4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide has a molecular weight of 369.46 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide is sourced from PubChem (CID 145029923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).