N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide

C23H25N5O2 — CID 5295727

IUPACN-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-5-23(4,6-2)24-21(29)15-28-26-22(25-27-28)18-11-13-20(14-12-18)30-16-19-10-8-7-9-17(19)3/h1,7-14H,6,15-16H2,2-4H3,(H,24,29)
InChIKeyRDMJBZNCZAEHGQ-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.15
Rot. Bonds8

About N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide

N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide (PubChem CID 5295727) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide
PubChem CID5295727
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-5-23(4,6-2)24-21(29)15-28-26-22(25-27-28)18-11-13-20(14-12-18)30-16-19-10-8-7-9-17(19)3/h1,7-14H,6,15-16H2,2-4H3,(H,24,29)
InChIKeyRDMJBZNCZAEHGQ-UHFFFAOYSA-N
XLogP3.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methylpiperidin-1-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170934
2-[5-(4-Isobutoxy-phenyl)-tetrazol-2-yl]-1-pyrrolidin-1-yl-ethanone
CID 650932
N-(tert-butyl)-2-(5-{4-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetamide
CID 1259827
(5-{4-[(2-methylbenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetic acid
CID 2225035
2-[5-(4-Ethoxyphenyl)tetrazol-2-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3171709
N-Allyl-2-[5-(4'-methoxy-biphenyl-4-yl)-tetrazol-2-yl]-acetamide
CID 3844389
2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2985193
1-Piperidin-1-yl-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170932
2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
CID 5295433
N-benzyl-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]acetamide
CID 862265
2-[5-(4-ethoxyphenyl)tetrazol-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 1136576
1-(4-Methyl-piperidin-1-yl)-2-[5-(4-propoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 3170935

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide (CID 5295727) is N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide is C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1.
What is the InChIKey of N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
The InChIKey is RDMJBZNCZAEHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-5-23(4,6-2)24-21(29)15-28-26-22(25-27-28)18-11-13-20(14-12-18)30-16-19-10-8-7-9-17(19)3/h1,7-14H,6,15-16H2,2-4H3,(H,24,29).
What are the key properties of N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide?
N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide has a molecular weight of 403.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpent-1-yn-3-yl)-2-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 5295727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).