N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide

C22H25F2N3O2 — CID 91521603

IUPACN-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide
SMILESC[C@@H](NC(=O)C=Cc1cc(F)cc(F)c1)c1cccc(N2CCOC(CN)C2)c1
InChIInChI=1S/C22H25F2N3O2/c1-15(26-22(28)6-5-16-9-18(23)12-19(24)10-16)17-3-2-4-20(11-17)27-7-8-29-21(13-25)14-27/h2-6,9-12,15,21H,7-8,13-14,25H2,1H3,(H,26,28)/t15-,21?/m1/s1
InChIKeyTVCKFWWFGVOSPE-RBFZIWAESA-N
MW401.46 g/mol
LogP3.02
Rot. Bonds6

About N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide

N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide (PubChem CID 91521603) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide
PubChem CID91521603
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC NameN-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide
SMILESC[C@@H](NC(=O)C=Cc1cc(F)cc(F)c1)c1cccc(N2CCOC(CN)C2)c1
InChIInChI=1S/C22H25F2N3O2/c1-15(26-22(28)6-5-16-9-18(23)12-19(24)10-16)17-3-2-4-20(11-17)27-7-8-29-21(13-25)14-27/h2-6,9-12,15,21H,7-8,13-14,25H2,1H3,(H,26,28)/t15-,21?/m1/s1
InChIKeyTVCKFWWFGVOSPE-RBFZIWAESA-N
XLogP3.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide
CID 142190211
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 67550704
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
CID 22605666
(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 11749382
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
2-ethyl-4-(3-propan-2-ylphenyl)morpholine
CID 20744240
[(2R)-4-(3-bromophenyl)morpholin-2-yl]methanamine
CID 42079022
(E)-3-(3-methylphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 48664048

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide?
The IUPAC name of N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide (CID 91521603) is N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide?
The canonical SMILES for N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide is C[C@@H](NC(=O)C=Cc1cc(F)cc(F)c1)c1cccc(N2CCOC(CN)C2)c1.
What is the InChIKey of N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide?
The InChIKey is TVCKFWWFGVOSPE-RBFZIWAESA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-15(26-22(28)6-5-16-9-18(23)12-19(24)10-16)17-3-2-4-20(11-17)27-7-8-29-21(13-25)14-27/h2-6,9-12,15,21H,7-8,13-14,25H2,1H3,(H,26,28)/t15-,21?/m1/s1.
What are the key properties of N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide?
N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 91521603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).