(1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine

C18H28N4 — CID 97229522

IUPAC(1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine
SMILESCc1nn(C)c(C)c1CCN[C@@H](CC(C)C)c1ccccn1
InChIInChI=1S/C18H28N4/c1-13(2)12-18(17-8-6-7-10-19-17)20-11-9-16-14(3)21-22(5)15(16)4/h6-8,10,13,18,20H,9,11-12H2,1-5H3/t18-/m0/s1
InChIKeyLGZFDBZYHMOCNY-SFHVURJKSA-N
MW300.45 g/mol
LogP3.35
Rot. Bonds7

About (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine

(1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine (PubChem CID 97229522) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine
PubChem CID97229522
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name(1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine
SMILESCc1nn(C)c(C)c1CCN[C@@H](CC(C)C)c1ccccn1
InChIInChI=1S/C18H28N4/c1-13(2)12-18(17-8-6-7-10-19-17)20-11-9-16-14(3)21-22(5)15(16)4/h6-8,10,13,18,20H,9,11-12H2,1-5H3/t18-/m0/s1
InChIKeyLGZFDBZYHMOCNY-SFHVURJKSA-N
XLogP3.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine
CID 97229601
(2S)-1-[(3-methyl-1-pyridin-2-ylbutyl)amino]propan-2-ol
CID 103906509
1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 75423044
(1R)-1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 97318747
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
CID 63104702
3-methyl-N-(2-morpholin-4-ylpropyl)-1-pyridin-2-ylbutan-1-amine
CID 75382516
N-methyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51956913
N-[(2S)-2-morpholin-4-yl-2-pyridin-2-ylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96571971
(1R)-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-methyl-1-pyridin-2-ylbutan-1-amine
CID 99820309
3-methyl-N-(1-pyridin-2-ylbutyl)butan-1-amine
CID 115872088
(2S)-2-phenyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propane-1-sulfonamide
CID 97065183
(1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 97321723

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine (CID 97229522) is (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine is Cc1nn(C)c(C)c1CCN[C@@H](CC(C)C)c1ccccn1.
What is the InChIKey of (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine?
The InChIKey is LGZFDBZYHMOCNY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N4/c1-13(2)12-18(17-8-6-7-10-19-17)20-11-9-16-14(3)21-22(5)15(16)4/h6-8,10,13,18,20H,9,11-12H2,1-5H3/t18-/m0/s1.
What are the key properties of (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine?
(1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine has a molecular weight of 300.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine is sourced from PubChem (CID 97229522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).