ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate

C24H27N5O4 — CID 156778743

IUPACethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(=O)N2CCC(C(=O)c3ccc4nnn(C)c4c3)CC2)cc1
InChIInChI=1S/C24H27N5O4/c1-4-33-23(31)17-5-8-19(9-6-17)27(2)24(32)29-13-11-16(12-14-29)22(30)18-7-10-20-21(15-18)28(3)26-25-20/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyHBBSKSQDHDICHG-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.30
Rot. Bonds5

About ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate

ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 156778743) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate
PubChem CID156778743
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(=O)N2CCC(C(=O)c3ccc4nnn(C)c4c3)CC2)cc1
InChIInChI=1S/C24H27N5O4/c1-4-33-23(31)17-5-8-19(9-6-17)27(2)24(32)29-13-11-16(12-14-29)22(30)18-7-10-20-21(15-18)28(3)26-25-20/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyHBBSKSQDHDICHG-UHFFFAOYSA-N
XLogP3.30
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate (CID 156778743) is ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(N(C)C(=O)N2CCC(C(=O)c3ccc4nnn(C)c4c3)CC2)cc1.
What is the InChIKey of ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is HBBSKSQDHDICHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-4-33-23(31)17-5-8-19(9-6-17)27(2)24(32)29-13-11-16(12-14-29)22(30)18-7-10-20-21(15-18)28(3)26-25-20/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate?
ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 449.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-[4-(3-methylbenzotriazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 156778743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).