[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate

C23H29ClN2O3 — CID 165405285

IUPAC[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(CNC(=O)C[C@H](C)c2ccccc2)N(C)C)cc1Cl
InChIInChI=1S/C23H29ClN2O3/c1-16(19-8-6-5-7-9-19)12-23(28)25-15-20(26(3)4)13-18-10-11-22(21(24)14-18)29-17(2)27/h5-11,14,16,20H,12-13,15H2,1-4H3,(H,25,28)/t16-,20?/m0/s1
InChIKeyHVBHSDJZQOWRIK-DJZRFWRSSA-N
MW416.95 g/mol
LogP4.05
Rot. Bonds9

About [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate

[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate (PubChem CID 165405285) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
PubChem CID165405285
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(CNC(=O)C[C@H](C)c2ccccc2)N(C)C)cc1Cl
InChIInChI=1S/C23H29ClN2O3/c1-16(19-8-6-5-7-9-19)12-23(28)25-15-20(26(3)4)13-18-10-11-22(21(24)14-18)29-17(2)27/h5-11,14,16,20H,12-13,15H2,1-4H3,(H,25,28)/t16-,20?/m0/s1
InChIKeyHVBHSDJZQOWRIK-DJZRFWRSSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
CID 139568810
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
CID 166025605
(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
CID 165405389
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167711118
4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
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
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
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide
CID 166025432

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate?
The IUPAC name of [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate (CID 165405285) is [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate?
The canonical SMILES for [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate is CC(=O)Oc1ccc(CC(CNC(=O)C[C@H](C)c2ccccc2)N(C)C)cc1Cl.
What is the InChIKey of [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate?
The InChIKey is HVBHSDJZQOWRIK-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-16(19-8-6-5-7-9-19)12-23(28)25-15-20(26(3)4)13-18-10-11-22(21(24)14-18)29-17(2)27/h5-11,14,16,20H,12-13,15H2,1-4H3,(H,25,28)/t16-,20?/m0/s1.
What are the key properties of [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate?
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate has a molecular weight of 416.95 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate is sourced from PubChem (CID 165405285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).