methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate

C19H26N6O4 — CID 23821271

IUPACmethyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate
SMILESCOC(=O)Cn1nnnc1C(NC1CCC(N)CC1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H26N6O4/c1-28-16(26)11-25-18(22-23-24-25)17(21-15-9-7-14(20)8-10-15)12-3-5-13(6-4-12)19(27)29-2/h3-6,14-15,17,21H,7-11,20H2,1-2H3
InChIKeyFEFJSBVMRTVTLB-UHFFFAOYSA-N
MW402.46 g/mol
LogP0.58
Rot. Bonds7

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

methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate (PubChem CID 23821271) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate
PubChem CID23821271
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Namemethyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate
SMILESCOC(=O)Cn1nnnc1C(NC1CCC(N)CC1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H26N6O4/c1-28-16(26)11-25-18(22-23-24-25)17(21-15-9-7-14(20)8-10-15)12-3-5-13(6-4-12)19(27)29-2/h3-6,14-15,17,21H,7-11,20H2,1-2H3
InChIKeyFEFJSBVMRTVTLB-UHFFFAOYSA-N
XLogP0.58
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 2-[5-[[(4-aminocyclohexyl)amino]-(3-methoxyphenyl)methyl]tetrazol-1-yl]acetate
CID 23961348
3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid
CID 23932668
4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23904250
methyl 2-[5-[[[3-(aminomethyl)phenyl]methylamino]-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate
CID 23823972
3-[[[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23793046
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
methyl 4-[(R)-amino(cyclopentyl)methyl]benzoate
CID 171212684
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[(R)-amino(cyclohexyl)methyl]benzoate
CID 171212686
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate (CID 23821271) is methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate is COC(=O)Cn1nnnc1C(NC1CCC(N)CC1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate?
The InChIKey is FEFJSBVMRTVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-28-16(26)11-25-18(22-23-24-25)17(21-15-9-7-14(20)8-10-15)12-3-5-13(6-4-12)19(27)29-2/h3-6,14-15,17,21H,7-11,20H2,1-2H3.
What are the key properties of methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate?
methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate has a molecular weight of 402.46 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-aminocyclohexyl)amino]-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]benzoate is sourced from PubChem (CID 23821271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).