N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen

C26H34N4O — CID 164857809

IUPACN-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen
SMILESCc1ccc(C#CCNCc2ccccc2)cc1C1=CN(C[C@H]2CCCCO2)NN1C.[H][H]
InChIInChI=1S/C26H32N4O.H2/c1-21-13-14-22(11-8-15-27-18-23-9-4-3-5-10-23)17-25(21)26-20-30(28-29(26)2)19-24-12-6-7-16-31-24;/h3-5,9-10,13-14,17,20,24,27-28H,6-7,12,15-16,18-19H2,1-2H3;1H/t24-;/m1./s1
InChIKeyKIMFDZOGJAFYBF-GJFSDDNBSA-N
MW418.59 g/mol
LogP3.92
Rot. Bonds6

About N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen

N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen (PubChem CID 164857809) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen.

Molecular Properties

Compound NameN-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen
PubChem CID164857809
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC NameN-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen
SMILESCc1ccc(C#CCNCc2ccccc2)cc1C1=CN(C[C@H]2CCCCO2)NN1C.[H][H]
InChIInChI=1S/C26H32N4O.H2/c1-21-13-14-22(11-8-15-27-18-23-9-4-3-5-10-23)17-25(21)26-20-30(28-29(26)2)19-24-12-6-7-16-31-24;/h3-5,9-10,13-14,17,20,24,27-28H,6-7,12,15-16,18-19H2,1-2H3;1H/t24-;/m1./s1
InChIKeyKIMFDZOGJAFYBF-GJFSDDNBSA-N
XLogP3.92
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
4-(benzylamino)-6-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyridin-2-one
CID 51568108
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997
1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 167420546
(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857924
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2511300
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
N-benzyl-2-(oxan-2-ylmethylamino)acetamide
CID 60971571
2-benzyloxepane
CID 14272917
5-(3-bromophenyl)-5-methyl-3-(oxan-2-ylmethyl)imidazolidine-2,4-dione
CID 43001037

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen?
The IUPAC name of N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen (CID 164857809) is N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen.
What is the SMILES notation for N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen?
The canonical SMILES for N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen is Cc1ccc(C#CCNCc2ccccc2)cc1C1=CN(C[C@H]2CCCCO2)NN1C.[H][H].
What is the InChIKey of N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen?
The InChIKey is KIMFDZOGJAFYBF-GJFSDDNBSA-N. The full InChI is InChI=1S/C26H32N4O.H2/c1-21-13-14-22(11-8-15-27-18-23-9-4-3-5-10-23)17-25(21)26-20-30(28-29(26)2)19-24-12-6-7-16-31-24;/h3-5,9-10,13-14,17,20,24,27-28H,6-7,12,15-16,18-19H2,1-2H3;1H/t24-;/m1./s1.
What are the key properties of N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen?
N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen has a molecular weight of 418.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen is sourced from PubChem (CID 164857809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).