(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide

C21H30N4O2 — CID 51585704

IUPAC(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
SMILESCc1ccc(C2(CNC(=O)[C@H](C)Cn3nc(C)nc3C)CCOCC2)cc1
InChIInChI=1S/C21H30N4O2/c1-15-5-7-19(8-6-15)21(9-11-27-12-10-21)14-22-20(26)16(2)13-25-18(4)23-17(3)24-25/h5-8,16H,9-14H2,1-4H3,(H,22,26)/t16-/m1/s1
InChIKeyWBVDQROAFRAHJO-MRXNPFEDSA-N
MW370.50 g/mol
LogP2.70
Rot. Bonds6

About (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide

(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide (PubChem CID 51585704) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
PubChem CID51585704
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
SMILESCc1ccc(C2(CNC(=O)[C@H](C)Cn3nc(C)nc3C)CCOCC2)cc1
InChIInChI=1S/C21H30N4O2/c1-15-5-7-19(8-6-15)21(9-11-27-12-10-21)14-22-20(26)16(2)13-25-18(4)23-17(3)24-25/h5-8,16H,9-14H2,1-4H3,(H,22,26)/t16-/m1/s1
InChIKeyWBVDQROAFRAHJO-MRXNPFEDSA-N
XLogP2.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
CID 51585707
2-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpentanamide
CID 119750018
1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
CID 46971391
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)oxan-4-yl]methyl]urea
CID 75538687
(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanehydrazide
CID 39730547
(2R)-2-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303662
(2S)-N-[(4-phenyloxan-4-yl)methyl]-2-piperidin-1-ylpropanamide
CID 755199
N-[(4-phenyloxan-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide;hydrochloride
CID 44828372
3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959454
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(4-methoxyphenyl)-2-methylpropanamide
CID 42588525
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
3-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119749994

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
The IUPAC name of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide (CID 51585704) is (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide.
What is the SMILES notation for (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
The canonical SMILES for (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide is Cc1ccc(C2(CNC(=O)[C@H](C)Cn3nc(C)nc3C)CCOCC2)cc1.
What is the InChIKey of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
The InChIKey is WBVDQROAFRAHJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15-5-7-19(8-6-15)21(9-11-27-12-10-21)14-22-20(26)16(2)13-25-18(4)23-17(3)24-25/h5-8,16H,9-14H2,1-4H3,(H,22,26)/t16-/m1/s1.
What are the key properties of (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide has a molecular weight of 370.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide is sourced from PubChem (CID 51585704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).