(2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide

C18H25N5O4 — CID 44543286

IUPAC(2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide
SMILESCOCc1cn(CCOC[C@@H](NC(C)=O)C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C18H25N5O4/c1-14(24)20-17(18(25)19-10-15-6-4-3-5-7-15)13-27-9-8-23-11-16(12-26-2)21-22-23/h3-7,11,17H,8-10,12-13H2,1-2H3,(H,19,25)(H,20,24)/t17-/m1/s1
InChIKeyLKFYHFDEDNXCQA-QGZVFWFLSA-N
MW375.43 g/mol
LogP0.26
Rot. Bonds11

About (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide

(2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide (PubChem CID 44543286) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide
PubChem CID44543286
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name(2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide
SMILESCOCc1cn(CCOC[C@@H](NC(C)=O)C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C18H25N5O4/c1-14(24)20-17(18(25)19-10-15-6-4-3-5-7-15)13-27-9-8-23-11-16(12-26-2)21-22-23/h3-7,11,17H,8-10,12-13H2,1-2H3,(H,19,25)(H,20,24)/t17-/m1/s1
InChIKeyLKFYHFDEDNXCQA-QGZVFWFLSA-N
XLogP0.26
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 3237719
(1-benzyltriazol-4-yl)methyl N-cyclohexylcarbamate
CID 117823299
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
(8S,9S)-9-[[benzyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44491460
(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44492059
N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885720
ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 3245114
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44489271
(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44498559
(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505255
(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505257
(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide?
The IUPAC name of (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide (CID 44543286) is (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide?
The canonical SMILES for (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide is COCc1cn(CCOC[C@@H](NC(C)=O)C(=O)NCc2ccccc2)nn1.
What is the InChIKey of (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide?
The InChIKey is LKFYHFDEDNXCQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-14(24)20-17(18(25)19-10-15-6-4-3-5-7-15)13-27-9-8-23-11-16(12-26-2)21-22-23/h3-7,11,17H,8-10,12-13H2,1-2H3,(H,19,25)(H,20,24)/t17-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide?
(2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide has a molecular weight of 375.43 g/mol, XLogP of 0.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide is sourced from PubChem (CID 44543286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).