(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride

C19H24Cl4FN3O2 — CID 140655296

IUPAC(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride
SMILESCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(N)c(Cl)c2)c1F.Cl.Cl
InChIInChI=1S/C19H22Cl2FN3O2.2ClH/c1-3-16(25-10(2)8-17(24)26)12-5-6-13(20)19(18(12)22)27-11-4-7-15(23)14(21)9-11;;/h4-7,9-10,16,25H,3,8,23H2,1-2H3,(H2,24,26);2*1H/t10-,16+;;/m0../s1
InChIKeyCBTLGEMNGRJELU-AUESXBFESA-N
MW487.23 g/mol
LogP5.66
Rot. Bonds8

About (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride

(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride (PubChem CID 140655296) has the molecular formula C19H24Cl4FN3O2 and a molecular weight of 487.23 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride
PubChem CID140655296
Molecular FormulaC19H24Cl4FN3O2
Molecular Weight487.23 g/mol
Exact Mass485.06
IUPAC Name(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride
SMILESCC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(N)c(Cl)c2)c1F.Cl.Cl
InChIInChI=1S/C19H22Cl2FN3O2.2ClH/c1-3-16(25-10(2)8-17(24)26)12-5-6-13(20)19(18(12)22)27-11-4-7-15(23)14(21)9-11;;/h4-7,9-10,16,25H,3,8,23H2,1-2H3,(H2,24,26);2*1H/t10-,16+;;/m0../s1
InChIKeyCBTLGEMNGRJELU-AUESXBFESA-N
XLogP5.66
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.23
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
CID 71556731
(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide
CID 147520736
3-[1-(2,4-dichlorophenyl)propylamino]butanamide
CID 113342534
N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide
CID 140655371
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
CID 141369791
(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen
CID 161416596
N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride
CID 159802529
acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
CID 131733522
methyl 2-[1-(2,4-dichlorophenyl)propylamino]propanoate
CID 60780834
[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride
CID 131741260
(R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741265
(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide
CID 161391780

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride?
The IUPAC name of (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride (CID 140655296) is (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride.
What is the SMILES notation for (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride?
The canonical SMILES for (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride is CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(N)c(Cl)c2)c1F.Cl.Cl.
What is the InChIKey of (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride?
The InChIKey is CBTLGEMNGRJELU-AUESXBFESA-N. The full InChI is InChI=1S/C19H22Cl2FN3O2.2ClH/c1-3-16(25-10(2)8-17(24)26)12-5-6-13(20)19(18(12)22)27-11-4-7-15(23)14(21)9-11;;/h4-7,9-10,16,25H,3,8,23H2,1-2H3,(H2,24,26);2*1H/t10-,16+;;/m0../s1.
What are the key properties of (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride?
(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride has a molecular weight of 487.23 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride is sourced from PubChem (CID 140655296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).