N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide

C14H21N5O2 — CID 156531443

IUPACN-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide
SMILESCC1(C(=O)NCCOCCN)C=CC=C(CN=[N+]=[N-])C=C1
InChIInChI=1S/C14H21N5O2/c1-14(13(20)17-8-10-21-9-7-15)5-2-3-12(4-6-14)11-18-19-16/h2-6H,7-11,15H2,1H3,(H,17,20)
InChIKeyLSXKWEUJICTOPS-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.45
Rot. Bonds8

About N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide

N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide (PubChem CID 156531443) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide
PubChem CID156531443
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide
SMILESCC1(C(=O)NCCOCCN)C=CC=C(CN=[N+]=[N-])C=C1
InChIInChI=1S/C14H21N5O2/c1-14(13(20)17-8-10-21-9-7-15)5-2-3-12(4-6-14)11-18-19-16/h2-6H,7-11,15H2,1H3,(H,17,20)
InChIKeyLSXKWEUJICTOPS-UHFFFAOYSA-N
XLogP1.45
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide (CID 156531443) is N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide is CC1(C(=O)NCCOCCN)C=CC=C(CN=[N+]=[N-])C=C1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide?
The InChIKey is LSXKWEUJICTOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-14(13(20)17-8-10-21-9-7-15)5-2-3-12(4-6-14)11-18-19-16/h2-6H,7-11,15H2,1H3,(H,17,20).
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide?
N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide has a molecular weight of 291.36 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 156531443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).