N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide

C19H25N5O2 — CID 139698917

IUPACN-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide
SMILESC#CCn1nnc2cc(C(=O)NC3CCCCN(CC)C3)c(OC)cc21
InChIInChI=1S/C19H25N5O2/c1-4-9-24-17-12-18(26-3)15(11-16(17)21-22-24)19(25)20-14-8-6-7-10-23(5-2)13-14/h1,11-12,14H,5-10,13H2,2-3H3,(H,20,25)
InChIKeyHTXNLUJRFPZMGV-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.68
Rot. Bonds5

About N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide

N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide (PubChem CID 139698917) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide
PubChem CID139698917
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC NameN-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide
SMILESC#CCn1nnc2cc(C(=O)NC3CCCCN(CC)C3)c(OC)cc21
InChIInChI=1S/C19H25N5O2/c1-4-9-24-17-12-18(26-3)15(11-16(17)21-22-24)19(25)20-14-8-6-7-10-23(5-2)13-14/h1,11-12,14H,5-10,13H2,2-3H3,(H,20,25)
InChIKeyHTXNLUJRFPZMGV-UHFFFAOYSA-N
XLogP1.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide?
The IUPAC name of N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide (CID 139698917) is N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide is C#CCn1nnc2cc(C(=O)NC3CCCCN(CC)C3)c(OC)cc21.
What is the InChIKey of N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide?
The InChIKey is HTXNLUJRFPZMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-4-9-24-17-12-18(26-3)15(11-16(17)21-22-24)19(25)20-14-8-6-7-10-23(5-2)13-14/h1,11-12,14H,5-10,13H2,2-3H3,(H,20,25).
What are the key properties of N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide?
N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylazepan-3-yl)-6-methoxy-1-prop-2-ynylbenzotriazole-5-carboxamide is sourced from PubChem (CID 139698917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).