(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

C21H24N6O — CID 37085029

IUPAC(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N6O/c1-17-7-5-8-18(15-17)21(28)26-12-6-11-25(13-14-26)16-20-22-23-24-27(20)19-9-3-2-4-10-19/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyXTCCIBCLGSCGOO-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.32
Rot. Bonds4

About (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 37085029) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID37085029
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N6O/c1-17-7-5-8-18(15-17)21(28)26-12-6-11-25(13-14-26)16-20-22-23-24-27(20)19-9-3-2-4-10-19/h2-5,7-10,15H,6,11-14,16H2,1H3
InChIKeyXTCCIBCLGSCGOO-UHFFFAOYSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30857653
(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937794
1-[(3-methylphenyl)methyl]-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 34127088
1-(3-methylphenyl)-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 18124637
(5-methyl-1,2-oxazol-3-yl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30857768
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30738891
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 37085029) is (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(Cc3nnnn3-c3ccccc3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XTCCIBCLGSCGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-17-7-5-8-18(15-17)21(28)26-12-6-11-25(13-14-26)16-20-22-23-24-27(20)19-9-3-2-4-10-19/h2-5,7-10,15H,6,11-14,16H2,1H3.
What are the key properties of (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 376.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 37085029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).