N-[2-(1,4-diazepan-1-yl)ethyl]formamide

C8H17N3O — CID 18924841

IUPACN-[2-(1,4-diazepan-1-yl)ethyl]formamide
SMILESO=CNCCN1CCCNCC1
InChIInChI=1S/C8H17N3O/c12-8-10-4-7-11-5-1-2-9-3-6-11/h8-9H,1-7H2,(H,10,12)
InChIKeyXIKPXMRPPFPOHZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.97
Rot. Bonds4

About N-[2-(1,4-diazepan-1-yl)ethyl]formamide

N-[2-(1,4-diazepan-1-yl)ethyl]formamide (PubChem CID 18924841) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)ethyl]formamide
PubChem CID18924841
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC NameN-[2-(1,4-diazepan-1-yl)ethyl]formamide
SMILESO=CNCCN1CCCNCC1
InChIInChI=1S/C8H17N3O/c12-8-10-4-7-11-5-1-2-9-3-6-11/h8-9H,1-7H2,(H,10,12)
InChIKeyXIKPXMRPPFPOHZ-UHFFFAOYSA-N
XLogP-0.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]formamide?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)ethyl]formamide (CID 18924841) is N-[2-(1,4-diazepan-1-yl)ethyl]formamide.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)ethyl]formamide?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)ethyl]formamide is O=CNCCN1CCCNCC1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)ethyl]formamide?
The InChIKey is XIKPXMRPPFPOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c12-8-10-4-7-11-5-1-2-9-3-6-11/h8-9H,1-7H2,(H,10,12).
What are the key properties of N-[2-(1,4-diazepan-1-yl)ethyl]formamide?
N-[2-(1,4-diazepan-1-yl)ethyl]formamide has a molecular weight of 171.24 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)ethyl]formamide is sourced from PubChem (CID 18924841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).