2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide

C17H29ClN6O2 — CID 154874884

IUPAC2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide
SMILESCC(C)(C)c1nnn(CC(=O)NCC2(NC(=O)CCl)CCCCCC2)n1
InChIInChI=1S/C17H29ClN6O2/c1-16(2,3)15-21-23-24(22-15)11-14(26)19-12-17(20-13(25)10-18)8-6-4-5-7-9-17/h4-12H2,1-3H3,(H,19,26)(H,20,25)
InChIKeyLXXWSVMFFRCDMG-UHFFFAOYSA-N
MW384.91 g/mol
LogP1.53
Rot. Bonds6

About 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide

2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide (PubChem CID 154874884) has the molecular formula C17H29ClN6O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide.

Molecular Properties

Compound Name2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide
PubChem CID154874884
Molecular FormulaC17H29ClN6O2
Molecular Weight384.91 g/mol
Exact Mass384.20
IUPAC Name2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide
SMILESCC(C)(C)c1nnn(CC(=O)NCC2(NC(=O)CCl)CCCCCC2)n1
InChIInChI=1S/C17H29ClN6O2/c1-16(2,3)15-21-23-24(22-15)11-14(26)19-12-17(20-13(25)10-18)8-6-4-5-7-9-17/h4-12H2,1-3H3,(H,19,26)(H,20,25)
InChIKeyLXXWSVMFFRCDMG-UHFFFAOYSA-N
XLogP1.53
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide?
The IUPAC name of 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide (CID 154874884) is 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide.
What is the SMILES notation for 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide?
The canonical SMILES for 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide is CC(C)(C)c1nnn(CC(=O)NCC2(NC(=O)CCl)CCCCCC2)n1.
What is the InChIKey of 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide?
The InChIKey is LXXWSVMFFRCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN6O2/c1-16(2,3)15-21-23-24(22-15)11-14(26)19-12-17(20-13(25)10-18)8-6-4-5-7-9-17/h4-12H2,1-3H3,(H,19,26)(H,20,25).
What are the key properties of 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide?
2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide has a molecular weight of 384.91 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyltetrazol-2-yl)-N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]acetamide is sourced from PubChem (CID 154874884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).