(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride

C14H22ClN3O3 — CID 45486412

IUPAC(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride
SMILESCOC[C@@H](NC(C)=O)C(=O)NCc1ccc(CN)cc1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-10(18)17-13(9-20-2)14(19)16-8-12-5-3-11(7-15)4-6-12;/h3-6,13H,7-9,15H2,1-2H3,(H,16,19)(H,17,18);1H/t13-;/m1./s1
InChIKeyHUMYJINBGXETKA-BTQNPOSSSA-N
MW315.80 g/mol
LogP0.33
Rot. Bonds7

About (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride

(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride (PubChem CID 45486412) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride
PubChem CID45486412
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride
SMILESCOC[C@@H](NC(C)=O)C(=O)NCc1ccc(CN)cc1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-10(18)17-13(9-20-2)14(19)16-8-12-5-3-11(7-15)4-6-12;/h3-6,13H,7-9,15H2,1-2H3,(H,16,19)(H,17,18);1H/t13-;/m1./s1
InChIKeyHUMYJINBGXETKA-BTQNPOSSSA-N
XLogP0.33
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
(2R)-2-acetamido-N-[(3,4-dichlorophenyl)methyl]-3-methoxypropanamide
CID 46179903
2-acetamido-N-[(3-fluorophenyl)methyl]-3-methoxypropanamide
CID 23240473
(2S)-2-acetamido-3-methoxy-N-[[4-(2-trimethylsilylethynyl)phenyl]methyl]propanamide
CID 45486472
(2R)-2-acetamido-N-[[4-[(3-fluoroanilino)methyl]phenyl]methyl]-3-methoxypropanamide
CID 44538367
(2R)-2-acetamido-N-[[4-[3-(3-fluorophenyl)propyl]phenyl]methyl]-3-methoxypropanamide
CID 44538364
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
(2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide
CID 44542968
2-acetamido-N-[[4-[3-(3-fluorophenoxy)propyl]phenyl]methyl]-3-methoxypropanamide
CID 75044819
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669
2-acetamido-N-[[4-[difluoro-(3-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropanamide
CID 75044765

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride?
The IUPAC name of (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride (CID 45486412) is (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride.
What is the SMILES notation for (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride?
The canonical SMILES for (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride is COC[C@@H](NC(C)=O)C(=O)NCc1ccc(CN)cc1.Cl.
What is the InChIKey of (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride?
The InChIKey is HUMYJINBGXETKA-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-10(18)17-13(9-20-2)14(19)16-8-12-5-3-11(7-15)4-6-12;/h3-6,13H,7-9,15H2,1-2H3,(H,16,19)(H,17,18);1H/t13-;/m1./s1.
What are the key properties of (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride?
(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride is sourced from PubChem (CID 45486412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).