2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

C13H18FN3O2 — CID 3934919

IUPAC2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(NC(N)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H18FN3O2/c1-8(2)11(17-13(15)19)12(18)16-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyDPKMIKZNVAZEFE-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.13
Rot. Bonds5

About 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 3934919) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
PubChem CID3934919
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(NC(N)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H18FN3O2/c1-8(2)11(17-13(15)19)12(18)16-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyDPKMIKZNVAZEFE-UHFFFAOYSA-N
XLogP1.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 7478812
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
N-[4-[[[2-(carbamoylamino)-3-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 42927190
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 24695966
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 8942230
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (CID 3934919) is 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is CC(C)C(NC(N)=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is DPKMIKZNVAZEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-8(2)11(17-13(15)19)12(18)16-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,16,18)(H3,15,17,19).
What are the key properties of 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 267.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 3934919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).