N-pent-4-yn-2-ylazepane-1-carboxamide

C12H20N2O — CID 115667497

IUPACN-pent-4-yn-2-ylazepane-1-carboxamide
SMILESC#CCC(C)NC(=O)N1CCCCCC1
InChIInChI=1S/C12H20N2O/c1-3-8-11(2)13-12(15)14-9-6-4-5-7-10-14/h1,11H,4-10H2,2H3,(H,13,15)
InChIKeyNBULESBHQMJZSW-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.98
Rot. Bonds2

About N-pent-4-yn-2-ylazepane-1-carboxamide

N-pent-4-yn-2-ylazepane-1-carboxamide (PubChem CID 115667497) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is N-pent-4-yn-2-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-pent-4-yn-2-ylazepane-1-carboxamide
PubChem CID115667497
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC NameN-pent-4-yn-2-ylazepane-1-carboxamide
SMILESC#CCC(C)NC(=O)N1CCCCCC1
InChIInChI=1S/C12H20N2O/c1-3-8-11(2)13-12(15)14-9-6-4-5-7-10-14/h1,11H,4-10H2,2H3,(H,13,15)
InChIKeyNBULESBHQMJZSW-UHFFFAOYSA-N
XLogP1.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-pentan-2-ylazepane-1-carboxamide
CID 115583076
N-(1-hydroxypropan-2-yl)azepane-1-carboxamide
CID 112729482
N-butan-2-ylpyrrolidine-1-carboxamide
CID 17217776
N-[(2R)-1-aminopropan-2-yl]azepane-1-carboxamide
CID 96683108
N-heptan-2-ylpiperidine-1-carboxamide
CID 115578841
N-(1-piperidin-1-ylpropan-2-yl)azepane-1-carboxamide
CID 115583840
N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115579823
5-(piperidine-1-carbonylamino)hexanoic acid
CID 82854268
N-[4-(dimethylamino)butan-2-yl]pyrrolidine-1-carboxamide
CID 115596643
N-[1-(dimethylamino)propan-2-yl]piperidine-1-carboxamide
CID 116657221
N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115590525
N-octan-2-ylpyrrolidine-1-carboxamide
CID 56808053

Frequently Asked Questions

What is the IUPAC name of N-pent-4-yn-2-ylazepane-1-carboxamide?
The IUPAC name of N-pent-4-yn-2-ylazepane-1-carboxamide (CID 115667497) is N-pent-4-yn-2-ylazepane-1-carboxamide.
What is the SMILES notation for N-pent-4-yn-2-ylazepane-1-carboxamide?
The canonical SMILES for N-pent-4-yn-2-ylazepane-1-carboxamide is C#CCC(C)NC(=O)N1CCCCCC1.
What is the InChIKey of N-pent-4-yn-2-ylazepane-1-carboxamide?
The InChIKey is NBULESBHQMJZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-8-11(2)13-12(15)14-9-6-4-5-7-10-14/h1,11H,4-10H2,2H3,(H,13,15).
What are the key properties of N-pent-4-yn-2-ylazepane-1-carboxamide?
N-pent-4-yn-2-ylazepane-1-carboxamide has a molecular weight of 208.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-yn-2-ylazepane-1-carboxamide is sourced from PubChem (CID 115667497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).