1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane

C16H31N5 — CID 1432588

IUPAC1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane
SMILESCCC(C)(C)n1nnnc1[C@@H](C(C)C)N1CCCCCC1
InChIInChI=1S/C16H31N5/c1-6-16(4,5)21-15(17-18-19-21)14(13(2)3)20-11-9-7-8-10-12-20/h13-14H,6-12H2,1-5H3/t14-/m1/s1
InChIKeyNUWIRDLPZNNBSP-CQSZACIVSA-N
MW293.46 g/mol
LogP3.39
Rot. Bonds5

About 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane

1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane (PubChem CID 1432588) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane.

Molecular Properties

Compound Name1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane
PubChem CID1432588
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane
SMILESCCC(C)(C)n1nnnc1[C@@H](C(C)C)N1CCCCCC1
InChIInChI=1S/C16H31N5/c1-6-16(4,5)21-15(17-18-19-21)14(13(2)3)20-11-9-7-8-10-12-20/h13-14H,6-12H2,1-5H3/t14-/m1/s1
InChIKeyNUWIRDLPZNNBSP-CQSZACIVSA-N
XLogP3.39
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-1-[(1S)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperidine
CID 1430991
1-(3-methoxyphenyl)-4-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine
CID 3209061
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-propylpiperazine
CID 1431560
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]pyridine
CID 3229114
4-[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]morpholine
CID 3193641
4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]morpholine
CID 1438536
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]azepane
CID 861340
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperidine
CID 861355
1-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperidine
CID 3213474
1-methyl-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazine
CID 3209053
1-cyclopentyl-4-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine
CID 857698
4-benzyl-1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]piperidine
CID 1428697

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane?
The IUPAC name of 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane (CID 1432588) is 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane.
What is the SMILES notation for 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane?
The canonical SMILES for 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane is CCC(C)(C)n1nnnc1[C@@H](C(C)C)N1CCCCCC1.
What is the InChIKey of 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane?
The InChIKey is NUWIRDLPZNNBSP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H31N5/c1-6-16(4,5)21-15(17-18-19-21)14(13(2)3)20-11-9-7-8-10-12-20/h13-14H,6-12H2,1-5H3/t14-/m1/s1.
What are the key properties of 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane?
1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane has a molecular weight of 293.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]azepane is sourced from PubChem (CID 1432588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).