N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide

C20H25ClFN3O2 — CID 140655371

IUPACN-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide
SMILESCC[C@@H](NC(C)C(=O)NCCN)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C20H25ClFN3O2/c1-3-17(25-13(2)20(26)24-12-11-23)15-9-10-16(21)19(18(15)22)27-14-7-5-4-6-8-14/h4-10,13,17,25H,3,11-12,23H2,1-2H3,(H,24,26)/t13?,17-/m1/s1
InChIKeyWLOXFIPWWZOXOD-LRHAYUFXSA-N
MW393.89 g/mol
LogP3.78
Rot. Bonds9

About N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide

N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide (PubChem CID 140655371) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide
PubChem CID140655371
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC NameN-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide
SMILESCC[C@@H](NC(C)C(=O)NCCN)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C20H25ClFN3O2/c1-3-17(25-13(2)20(26)24-12-11-23)15-9-10-16(21)19(18(15)22)27-14-7-5-4-6-8-14/h4-10,13,17,25H,3,11-12,23H2,1-2H3,(H,24,26)/t13?,17-/m1/s1
InChIKeyWLOXFIPWWZOXOD-LRHAYUFXSA-N
XLogP3.78
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
CID 71556597
(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride
CID 140655296
(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
CID 71556731
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
CID 141369791
(6R,8S)-8-(4-chloro-2-fluoro-3-phenoxyphenyl)-1-(cyclopropylamino)-6-methyldecan-4-one
CID 158869148
methyl 2-[1-(2,4-dichlorophenyl)propylamino]propanoate
CID 60780834
N-(2-aminoethyl)-2-(phenylcarbamoylamino)propanamide;hydrochloride
CID 119383618
(3S)-3-[[(1R)-1-[4-chloro-3-(4-cyano-3-fluorophenoxy)-2-fluorophenyl]butyl]amino]butanamide
CID 147520736
N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride
CID 159802529
(R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741265
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide?
The IUPAC name of N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide (CID 140655371) is N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide?
The canonical SMILES for N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide is CC[C@@H](NC(C)C(=O)NCCN)c1ccc(Cl)c(Oc2ccccc2)c1F.
What is the InChIKey of N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide?
The InChIKey is WLOXFIPWWZOXOD-LRHAYUFXSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-3-17(25-13(2)20(26)24-12-11-23)15-9-10-16(21)19(18(15)22)27-14-7-5-4-6-8-14/h4-10,13,17,25H,3,11-12,23H2,1-2H3,(H,24,26)/t13?,17-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide?
N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide has a molecular weight of 393.89 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide is sourced from PubChem (CID 140655371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).