[4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid

C11H14BrN3O3 — CID 174224336

IUPAC[4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid
SMILESCN(CCCC(=O)Nc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrN3O3/c1-15(11(17)18)4-2-3-10(16)14-9-5-8(12)6-13-7-9/h5-7H,2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyUCMHQAUXPSKFSD-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.17
Rot. Bonds5

About [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid

[4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid (PubChem CID 174224336) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid
PubChem CID174224336
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name[4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid
SMILESCN(CCCC(=O)Nc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrN3O3/c1-15(11(17)18)4-2-3-10(16)14-9-5-8(12)6-13-7-9/h5-7H,2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyUCMHQAUXPSKFSD-UHFFFAOYSA-N
XLogP2.17
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-3-pyridinyl)-2-methoxyacetamide
CID 130164423
N-(5-bromo-3-pyridinyl)-2-cyclopropylacetamide
CID 130164428
4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
2-[(5-bromo-3-pyridinyl)amino]acetic acid;hydrochloride
CID 131877177
2-(1-aminocyclohexyl)-N-(5-bromo-3-pyridinyl)acetamide
CID 114222291
2-[2-(5-bromo-3-pyridinyl)hydrazinyl]-2-oxoacetic acid
CID 130609530
methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
CID 104810121
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 114222532
(2S)-2-[(5-bromo-3-pyridinyl)amino]hexanoic acid
CID 122063013
3-[(5-bromo-3-pyridinyl)amino]-N-propylpropanamide
CID 115657144
(2R)-2-amino-N-(5-bromo-3-pyridinyl)-3-hydroxypropanamide
CID 135386318
N-(5-bromo-3-pyridinyl)-2-(5-methylcyclohexa-1,3-dien-1-yl)acetamide
CID 155172186

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid?
The IUPAC name of [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid (CID 174224336) is [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid.
What is the SMILES notation for [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid?
The canonical SMILES for [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid is CN(CCCC(=O)Nc1cncc(Br)c1)C(=O)O.
What is the InChIKey of [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid?
The InChIKey is UCMHQAUXPSKFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-15(11(17)18)4-2-3-10(16)14-9-5-8(12)6-13-7-9/h5-7H,2-4H2,1H3,(H,14,16)(H,17,18).
What are the key properties of [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid?
[4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid has a molecular weight of 316.16 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-3-pyridinyl)amino]-4-oxobutyl]-methylcarbamic acid is sourced from PubChem (CID 174224336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).