1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide

C24H37N5O2 — CID 139745502

IUPAC1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide
SMILESCCN1CCCCCCCCCC(NC(=O)c2cc3nnn(C4CC4)c3cc2OC)C1
InChIInChI=1S/C24H37N5O2/c1-3-28-14-10-8-6-4-5-7-9-11-18(17-28)25-24(30)20-15-21-22(16-23(20)31-2)29(27-26-21)19-12-13-19/h15-16,18-19H,3-14,17H2,1-2H3,(H,25,30)
InChIKeyJWOMVWWGQGHGSX-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.33
Rot. Bonds5

About 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide

1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide (PubChem CID 139745502) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide
PubChem CID139745502
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide
SMILESCCN1CCCCCCCCCC(NC(=O)c2cc3nnn(C4CC4)c3cc2OC)C1
InChIInChI=1S/C24H37N5O2/c1-3-28-14-10-8-6-4-5-7-9-11-18(17-28)25-24(30)20-15-21-22(16-23(20)31-2)29(27-26-21)19-12-13-19/h15-16,18-19H,3-14,17H2,1-2H3,(H,25,30)
InChIKeyJWOMVWWGQGHGSX-UHFFFAOYSA-N
XLogP4.33
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide (CID 139745502) is 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide is CCN1CCCCCCCCCC(NC(=O)c2cc3nnn(C4CC4)c3cc2OC)C1.
What is the InChIKey of 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide?
The InChIKey is JWOMVWWGQGHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-3-28-14-10-8-6-4-5-7-9-11-18(17-28)25-24(30)20-15-21-22(16-23(20)31-2)29(27-26-21)19-12-13-19/h15-16,18-19H,3-14,17H2,1-2H3,(H,25,30).
What are the key properties of 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide?
1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide is sourced from PubChem (CID 139745502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).