methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate

C20H27N5O4 — CID 30312689

IUPACmethyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)CNC1(c2nnnn2-c2ccccc2C(=O)OC)CCC(C)CC1
InChIInChI=1S/C20H27N5O4/c1-4-29-17(26)13-21-20(11-9-14(2)10-12-20)19-22-23-24-25(19)16-8-6-5-7-15(16)18(27)28-3/h5-8,14,21H,4,9-13H2,1-3H3
InChIKeyZYVCIMTZNKTLHA-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.01
Rot. Bonds7

About methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate

methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30312689) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30312689
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Namemethyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)CNC1(c2nnnn2-c2ccccc2C(=O)OC)CCC(C)CC1
InChIInChI=1S/C20H27N5O4/c1-4-29-17(26)13-21-20(11-9-14(2)10-12-20)19-22-23-24-25(19)16-8-6-5-7-15(16)18(27)28-3/h5-8,14,21H,4,9-13H2,1-3H3
InChIKeyZYVCIMTZNKTLHA-UHFFFAOYSA-N
XLogP2.01
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate with MolForge

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Related Compounds

ethyl 2-[[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]amino]acetate
CID 30312714
ethyl 2-[[1-[1-(2-methoxyphenyl)tetrazol-5-yl]cyclohexyl]amino]acetate
CID 30310135
methyl 2-[5-[1-[methoxycarbonyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313787
methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30311605
ethyl 4-[5-[4-methyl-1-(methylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312929
N-benzyl-1-[1-(2-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexan-1-amine
CID 30314584
ethyl 2-[[1-[1-(3-chlorophenyl)tetrazol-5-yl]cyclohexyl]amino]acetate
CID 53297705
ethyl 4-[5-[4-methyl-1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312316
ethyl N-[1-[1-(2-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylcarbamate
CID 30313814
N-[1-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]propanamide
CID 30313026
ethyl 4-[5-[1-[benzoyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313542
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-ethyl-4-methylcyclohexan-1-amine
CID 30314444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate (CID 30312689) is methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate is CCOC(=O)CNC1(c2nnnn2-c2ccccc2C(=O)OC)CCC(C)CC1.
What is the InChIKey of methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is ZYVCIMTZNKTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-4-29-17(26)13-21-20(11-9-14(2)10-12-20)19-22-23-24-25(19)16-8-6-5-7-15(16)18(27)28-3/h5-8,14,21H,4,9-13H2,1-3H3.
What are the key properties of methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate?
methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate has a molecular weight of 401.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30312689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).