N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide

C18H30N6O2 — CID 154875325

IUPACN-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide
SMILESC=CC(=O)NC1(CNC(=O)Cn2nnc(C(C)(C)C)n2)CCCCCC1
InChIInChI=1S/C18H30N6O2/c1-5-14(25)20-18(10-8-6-7-9-11-18)13-19-15(26)12-24-22-16(21-23-24)17(2,3)4/h5H,1,6-13H2,2-4H3,(H,19,26)(H,20,25)
InChIKeySQAPUEXVYBUFGC-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.48
Rot. Bonds6

About N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide

N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide (PubChem CID 154875325) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide
PubChem CID154875325
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC NameN-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide
SMILESC=CC(=O)NC1(CNC(=O)Cn2nnc(C(C)(C)C)n2)CCCCCC1
InChIInChI=1S/C18H30N6O2/c1-5-14(25)20-18(10-8-6-7-9-11-18)13-19-15(26)12-24-22-16(21-23-24)17(2,3)4/h5H,1,6-13H2,2-4H3,(H,19,26)(H,20,25)
InChIKeySQAPUEXVYBUFGC-UHFFFAOYSA-N
XLogP1.48
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[[2-(2-tert-butyltetrazol-5-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide
CID 154875324
N-[(1-aminocycloheptyl)methyl]-2-(5-tert-butyl-2H-1,2,3,4-tetrazol-2-yl)acetamidehydrochloride
CID 155820474
N-[(1-aminocycloheptyl)methyl]-2-(5-tert-butyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
CID 155820475

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide?
The IUPAC name of N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide (CID 154875325) is N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide.
What is the SMILES notation for N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide?
The canonical SMILES for N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide is C=CC(=O)NC1(CNC(=O)Cn2nnc(C(C)(C)C)n2)CCCCCC1.
What is the InChIKey of N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide?
The InChIKey is SQAPUEXVYBUFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-5-14(25)20-18(10-8-6-7-9-11-18)13-19-15(26)12-24-22-16(21-23-24)17(2,3)4/h5H,1,6-13H2,2-4H3,(H,19,26)(H,20,25).
What are the key properties of N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide?
N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide has a molecular weight of 362.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[[2-(5-tert-butyltetrazol-2-yl)acetyl]amino]methyl]cycloheptyl]prop-2-enamide is sourced from PubChem (CID 154875325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).