(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide

C20H25ClFN3O2 — CID 71556731

IUPAC(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
SMILESCC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(N)c(C)c2)c1F
InChIInChI=1S/C20H25ClFN3O2/c1-4-17(25-12(3)10-18(24)26)14-6-7-15(21)20(19(14)22)27-13-5-8-16(23)11(2)9-13/h5-9,12,17,25H,4,10,23H2,1-3H3,(H2,24,26)/t12-,17-/m1/s1
InChIKeyJLSPYOFBMDYSDY-SJKOYZFVSA-N
MW393.89 g/mol
LogP4.47
Rot. Bonds8

About (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide

(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide (PubChem CID 71556731) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide.

Molecular Properties

Compound Name(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
PubChem CID71556731
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
SMILESCC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(N)c(C)c2)c1F
InChIInChI=1S/C20H25ClFN3O2/c1-4-17(25-12(3)10-18(24)26)14-6-7-15(21)20(19(14)22)27-13-5-8-16(23)11(2)9-13/h5-9,12,17,25H,4,10,23H2,1-3H3,(H2,24,26)/t12-,17-/m1/s1
InChIKeyJLSPYOFBMDYSDY-SJKOYZFVSA-N
XLogP4.47
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.47
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

(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride
CID 140655296
(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
4-(4-amino-3-methylphenoxy)benzamide
CID 43381706
(R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741265
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride
CID 131741260
4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
CID 113269006

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?
The IUPAC name of (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide (CID 71556731) is (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide.
What is the SMILES notation for (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?
The canonical SMILES for (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide is CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccc(N)c(C)c2)c1F.
What is the InChIKey of (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?
The InChIKey is JLSPYOFBMDYSDY-SJKOYZFVSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-4-17(25-12(3)10-18(24)26)14-6-7-15(21)20(19(14)22)27-13-5-8-16(23)11(2)9-13/h5-9,12,17,25H,4,10,23H2,1-3H3,(H2,24,26)/t12-,17-/m1/s1.
What are the key properties of (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?
(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide has a molecular weight of 393.89 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide is sourced from PubChem (CID 71556731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).