3-anilinopentanoylcarbamic acid

C12H16N2O3 — CID 69429272

IUPAC3-anilinopentanoylcarbamic acid
SMILESCCC(CC(=O)NC(=O)O)Nc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-2-9(8-11(15)14-12(16)17)13-10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMHWOTECEOYANBD-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.06
Rot. Bonds5

About 3-anilinopentanoylcarbamic acid

3-anilinopentanoylcarbamic acid (PubChem CID 69429272) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-anilinopentanoylcarbamic acid.

Molecular Properties

Compound Name3-anilinopentanoylcarbamic acid
PubChem CID69429272
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-anilinopentanoylcarbamic acid
SMILESCCC(CC(=O)NC(=O)O)Nc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-2-9(8-11(15)14-12(16)17)13-10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMHWOTECEOYANBD-UHFFFAOYSA-N
XLogP2.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-anilinopentanoate
CID 101375253
3-(4-methylanilino)hexanoylcarbamic acid
CID 69428420
ethyl 3-anilinohexanoate
CID 10354056
(3S)-3-methyl-N-(phenylcarbamoyl)pentanamide
CID 12951440
N-(1-nitrobutan-2-yl)aniline
CID 46867089
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
2-anilino-1-phenylpropan-1-one
CID 577481
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
5-anilinohexan-3-one
CID 10397682
methyl (2R)-2-anilinobutanoate
CID 51891380
2-anilinopropanoic acid;hydrochloride
CID 19096756
2-anilino-N,N-dimethylbutanamide
CID 137320686

Frequently Asked Questions

What is the IUPAC name of 3-anilinopentanoylcarbamic acid?
The IUPAC name of 3-anilinopentanoylcarbamic acid (CID 69429272) is 3-anilinopentanoylcarbamic acid.
What is the SMILES notation for 3-anilinopentanoylcarbamic acid?
The canonical SMILES for 3-anilinopentanoylcarbamic acid is CCC(CC(=O)NC(=O)O)Nc1ccccc1.
What is the InChIKey of 3-anilinopentanoylcarbamic acid?
The InChIKey is MHWOTECEOYANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-9(8-11(15)14-12(16)17)13-10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-anilinopentanoylcarbamic acid?
3-anilinopentanoylcarbamic acid has a molecular weight of 236.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinopentanoylcarbamic acid is sourced from PubChem (CID 69429272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).