(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one

C21H28N2O2 — CID 59915344

IUPAC(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one
SMILESCC(C)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)C(C)C
InChIInChI=1S/C21H28N2O2/c1-15(2)21(24)20(23-16(3)4)13-17-8-10-19(11-9-17)25-14-18-7-5-6-12-22-18/h5-12,15-16,20,23H,13-14H2,1-4H3/t20-/m0/s1
InChIKeyQRZZYKDRYSKRFY-FQEVSTJZSA-N
MW340.47 g/mol
LogP3.79
Rot. Bonds9

About (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one

(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one (PubChem CID 59915344) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one
PubChem CID59915344
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one
SMILESCC(C)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)C(C)C
InChIInChI=1S/C21H28N2O2/c1-15(2)21(24)20(23-16(3)4)13-17-8-10-19(11-9-17)25-14-18-7-5-6-12-22-18/h5-12,15-16,20,23H,13-14H2,1-4H3/t20-/m0/s1
InChIKeyQRZZYKDRYSKRFY-FQEVSTJZSA-N
XLogP3.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
2-[[2-[4-(pyridin-2-ylmethoxy)phenyl]acetyl]amino]acetic acid
CID 101045266
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
4-[2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methylamino]propyl]phenol
CID 119122680
1-(4-propan-2-yloxyphenyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]urea
CID 87009807
N-[3-(1H-indol-3-yl)-1-oxo-1-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]propan-2-yl]-2-methylpropanamide
CID 55958924
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
N-[2-(methylamino)propyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 120828245
4-methyl-2-(propan-2-ylamino)-1-thiophen-3-ylpentan-3-one
CID 59838371
4-amino-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]pentanamide
CID 54136965
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one?
The IUPAC name of (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one (CID 59915344) is (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one.
What is the SMILES notation for (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one?
The canonical SMILES for (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one is CC(C)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)C(C)C.
What is the InChIKey of (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one?
The InChIKey is QRZZYKDRYSKRFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15(2)21(24)20(23-16(3)4)13-17-8-10-19(11-9-17)25-14-18-7-5-6-12-22-18/h5-12,15-16,20,23H,13-14H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one?
(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one has a molecular weight of 340.47 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one is sourced from PubChem (CID 59915344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).