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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Related Compounds

1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide
CID 139745502
N-[1-(cyclopropylmethyl)azepan-3-yl]-6-methoxy-1-methylbenzotriazole-5-carboxamide
CID 21223400
N-(1-ethylpiperidin-3-yl)-2-hydroxy-3-methoxybenzamide
CID 61151099
N-(1-ethylpiperidin-3-yl)-2-hydroxy-5-methoxybenzamide
CID 61150287
1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide
CID 139698935
N-(1-ethylpiperidin-3-yl)-2-hydroxy-4-methoxybenzamide
CID 61151217
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
4-amino-N-(1-ethylpiperidin-3-yl)-6-methylpyridine-3-carboxamide
CID 81242550
N-[(3S)-1-ethylpiperidin-3-yl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 124752653
3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine
CID 167892659
1-cyclopentyl-3-(1-ethylpiperidin-3-yl)urea
CID 115589989

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).