(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide

C22H30ClN3O2 — CID 165405389

IUPAC(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
SMILESCC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1cccnc1
InChIInChI=1S/C22H30ClN3O2/c1-15(2)19(17-6-5-9-24-13-17)12-22(28)25-14-18(26(3)4)10-16-7-8-21(27)20(23)11-16/h5-9,11,13,15,18-19,27H,10,12,14H2,1-4H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyLHFUUZOSYLDVMM-OALUTQOASA-N
MW403.95 g/mol
LogP3.86
Rot. Bonds9

About (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide

(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide (PubChem CID 165405389) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
PubChem CID165405389
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
SMILESCC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1cccnc1
InChIInChI=1S/C22H30ClN3O2/c1-15(2)19(17-6-5-9-24-13-17)12-22(28)25-14-18(26(3)4)10-16-7-8-21(27)20(23)11-16/h5-9,11,13,15,18-19,27H,10,12,14H2,1-4H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyLHFUUZOSYLDVMM-OALUTQOASA-N
XLogP3.86
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide
CID 165404957
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167556170
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
CID 167634059
(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 165404885
3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide
CID 175526153
(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide
CID 171054450
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
3-chloro-4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]benzamide
CID 175526077
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide
CID 165405406
4-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-ylbutanamide
CID 175526198

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide?
The IUPAC name of (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide (CID 165405389) is (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide.
What is the SMILES notation for (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide?
The canonical SMILES for (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide is CC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1cccnc1.
What is the InChIKey of (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide?
The InChIKey is LHFUUZOSYLDVMM-OALUTQOASA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-15(2)19(17-6-5-9-24-13-17)12-22(28)25-14-18(26(3)4)10-16-7-8-21(27)20(23)11-16/h5-9,11,13,15,18-19,27H,10,12,14H2,1-4H3,(H,25,28)/t18-,19-/m0/s1.
What are the key properties of (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide?
(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide has a molecular weight of 403.95 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide is sourced from PubChem (CID 165405389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).