4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one

C18H26N6O — CID 154800378

IUPAC4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2nnc(-c3ccccc3)n2)C[C@H](C)N1C
InChIInChI=1S/C18H26N6O/c1-14-12-23(13-15(2)22(14)3)17(25)10-7-11-24-20-18(19-21-24)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3/t14-,15+
InChIKeyQFHRTAPCJQZZNL-GASCZTMLSA-N
MW342.45 g/mol
LogP1.67
Rot. Bonds5

About 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one

4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one (PubChem CID 154800378) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
PubChem CID154800378
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2nnc(-c3ccccc3)n2)C[C@H](C)N1C
InChIInChI=1S/C18H26N6O/c1-14-12-23(13-15(2)22(14)3)17(25)10-7-11-24-20-18(19-21-24)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3/t14-,15+
InChIKeyQFHRTAPCJQZZNL-GASCZTMLSA-N
XLogP1.67
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119167482
(3R)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 95280291
1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
CID 86903022
1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
CID 124693799
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 9262794
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
CID 124694433
(2S)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124702735
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
CID 133125539
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
N-(2-hydroxy-2,3-dimethylbutyl)-4-(5-phenyltetrazol-2-yl)butanamide
CID 111484159
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 86874537

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one (CID 154800378) is 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one is C[C@@H]1CN(C(=O)CCCn2nnc(-c3ccccc3)n2)C[C@H](C)N1C.
What is the InChIKey of 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one?
The InChIKey is QFHRTAPCJQZZNL-GASCZTMLSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14-12-23(13-15(2)22(14)3)17(25)10-7-11-24-20-18(19-21-24)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3/t14-,15+.
What are the key properties of 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one?
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 154800378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).