2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide

C18H30N6O — CID 72855711

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(NC(=O)Cn1nnnc1CN1CCCCCC1)C1=CCCCC1
InChIInChI=1S/C18H30N6O/c1-15(16-9-5-4-6-10-16)19-18(25)14-24-17(20-21-22-24)13-23-11-7-2-3-8-12-23/h9,15H,2-8,10-14H2,1H3,(H,19,25)
InChIKeyNJDJYQILWOLWNN-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.05
Rot. Bonds6

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 72855711) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID72855711
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(NC(=O)Cn1nnnc1CN1CCCCCC1)C1=CCCCC1
InChIInChI=1S/C18H30N6O/c1-15(16-9-5-4-6-10-16)19-18(25)14-24-17(20-21-22-24)13-23-11-7-2-3-8-12-23/h9,15H,2-8,10-14H2,1H3,(H,19,25)
InChIKeyNJDJYQILWOLWNN-UHFFFAOYSA-N
XLogP2.05
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
CID 45211270
N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 25287941
N-propan-2-yl-2-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 86908514
2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetic acid;hydrochloride
CID 75357903
2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 72912535
N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 26412938
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]acetamide
CID 45181738
methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]-methylamino]acetate
CID 26326057
N-(1-methoxybutan-2-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 45200711
ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 42401938
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-pyridin-3-ylacetamide
CID 164643241
N-[2-(2-chlorophenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 42158113

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide (CID 72855711) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide is CC(NC(=O)Cn1nnnc1CN1CCCCCC1)C1=CCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is NJDJYQILWOLWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-15(16-9-5-4-6-10-16)19-18(25)14-24-17(20-21-22-24)13-23-11-7-2-3-8-12-23/h9,15H,2-8,10-14H2,1H3,(H,19,25).
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 346.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 72855711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).