4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

C14H30N4O — CID 43252418

IUPAC4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C14H30N4O/c1-14(2,3)16-13(19)18-10-6-9-17(11-12-18)8-5-4-7-15/h4-12,15H2,1-3H3,(H,16,19)
InChIKeyNHGWWJISTMHXFE-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.24
Rot. Bonds4

About 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (PubChem CID 43252418) has the molecular formula C14H30N4O and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
PubChem CID43252418
Molecular FormulaC14H30N4O
Molecular Weight270.42 g/mol
Exact Mass270.24
IUPAC Name4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C14H30N4O/c1-14(2,3)16-13(19)18-10-6-9-17(11-12-18)8-5-4-7-15/h4-12,15H2,1-3H3,(H,16,19)
InChIKeyNHGWWJISTMHXFE-UHFFFAOYSA-N
XLogP1.24
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (CID 43252418) is 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(CCCCN)CC1.
What is the InChIKey of 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is NHGWWJISTMHXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O/c1-14(2,3)16-13(19)18-10-6-9-17(11-12-18)8-5-4-7-15/h4-12,15H2,1-3H3,(H,16,19).
What are the key properties of 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 270.42 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-N-tert-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 43252418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).