(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

C25H34N4O3 — CID 44568072

IUPAC(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
SMILESCCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(OC)cc3)nn2)O1
InChIInChI=1S/C25H34N4O3/c1-6-28(7-2)25(30)19(4)24-15-14-23(32-24)16-18(3)29-17-21(26-27-29)11-8-20-9-12-22(31-5)13-10-20/h9-10,12-13,17-19,23-24H,6-7,14-16H2,1-5H3/t18-,19-,23+,24-/m1/s1
InChIKeyXILVWMBDVHHDIH-PBIIQAGSSA-N
MW438.57 g/mol
LogP3.69
Rot. Bonds8

About (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (PubChem CID 44568072) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
PubChem CID44568072
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
SMILESCCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(OC)cc3)nn2)O1
InChIInChI=1S/C25H34N4O3/c1-6-28(7-2)25(30)19(4)24-15-14-23(32-24)16-18(3)29-17-21(26-27-29)11-8-20-9-12-22(31-5)13-10-20/h9-10,12-13,17-19,23-24H,6-7,14-16H2,1-5H3/t18-,19-,23+,24-/m1/s1
InChIKeyXILVWMBDVHHDIH-PBIIQAGSSA-N
XLogP3.69
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(4-methoxyanilino)propanamide
CID 43112882
(2S)-N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 100694823
N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 119039574
2-(4-cyanophenoxy)-N,N-diethylpropanamide
CID 43083146
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 162864301
2-(1,3-dimethylpyrazol-4-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 167827972
(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
CID 87646415
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620765
(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621050
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620768

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The IUPAC name of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (CID 44568072) is (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.
What is the SMILES notation for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The canonical SMILES for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(OC)cc3)nn2)O1.
What is the InChIKey of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The InChIKey is XILVWMBDVHHDIH-PBIIQAGSSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-6-28(7-2)25(30)19(4)24-15-14-23(32-24)16-18(3)29-17-21(26-27-29)11-8-20-9-12-22(31-5)13-10-20/h9-10,12-13,17-19,23-24H,6-7,14-16H2,1-5H3/t18-,19-,23+,24-/m1/s1.
What are the key properties of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide has a molecular weight of 438.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is sourced from PubChem (CID 44568072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).