benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate

C24H21N5O5 — CID 126499071

IUPACbenzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
SMILESCOc1ccccc1-n1nnn(C(=O)N(C)c2ccc(C(=O)OCc3ccccc3)cc2)c1=O
InChIInChI=1S/C24H21N5O5/c1-27(19-14-12-18(13-15-19)22(30)34-16-17-8-4-3-5-9-17)23(31)29-24(32)28(25-26-29)20-10-6-7-11-21(20)33-2/h3-15H,16H2,1-2H3
InChIKeyNNSDUTZAQHEUDM-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.90
Rot. Bonds6

About benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate

benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate (PubChem CID 126499071) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
PubChem CID126499071
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Namebenzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
SMILESCOc1ccccc1-n1nnn(C(=O)N(C)c2ccc(C(=O)OCc3ccccc3)cc2)c1=O
InChIInChI=1S/C24H21N5O5/c1-27(19-14-12-18(13-15-19)22(30)34-16-17-8-4-3-5-9-17)23(31)29-24(32)28(25-26-29)20-10-6-7-11-21(20)33-2/h3-15H,16H2,1-2H3
InChIKeyNNSDUTZAQHEUDM-UHFFFAOYSA-N
XLogP2.90
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-[ethyl-[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]-2-methoxybenzoate
CID 58502217
benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate
CID 129076869
benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
CID 129100493
(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium
CID 163913981
benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
CID 58502130
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
N-(2,5-dimethylphenyl)-N-ethyl-4-(2-methoxyphenyl)-5-oxotetrazole-1-carboxamide
CID 58502440
benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
CID 58502174
benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-dimethylboranylbenzoate
CID 58436969
(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
CID 58502315

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
The IUPAC name of benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate (CID 126499071) is benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate.
What is the SMILES notation for benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
The canonical SMILES for benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate is COc1ccccc1-n1nnn(C(=O)N(C)c2ccc(C(=O)OCc3ccccc3)cc2)c1=O.
What is the InChIKey of benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
The InChIKey is NNSDUTZAQHEUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-27(19-14-12-18(13-15-19)22(30)34-16-17-8-4-3-5-9-17)23(31)29-24(32)28(25-26-29)20-10-6-7-11-21(20)33-2/h3-15H,16H2,1-2H3.
What are the key properties of benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate has a molecular weight of 459.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(2-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 126499071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).