1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane

C18H31N5O2 — CID 71182294

IUPAC1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
SMILESO=[N+]([O-])c1ccc(CCN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H31N5O2/c24-23(25)18-5-3-17(4-6-18)7-15-22-14-2-10-20-12-11-19-8-1-9-21-13-16-22/h3-6,19-21H,1-2,7-16H2
InChIKeyDNEIKAFWTMODAG-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.00
Rot. Bonds4

About 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane

1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane (PubChem CID 71182294) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
PubChem CID71182294
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
SMILESO=[N+]([O-])c1ccc(CCN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C18H31N5O2/c24-23(25)18-5-3-17(4-6-18)7-15-22-14-2-10-20-12-11-19-8-1-9-21-13-16-22/h3-6,19-21H,1-2,7-16H2
InChIKeyDNEIKAFWTMODAG-UHFFFAOYSA-N
XLogP1.00
TPSA82.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
CID 11296475
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
CID 59865435
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane (CID 71182294) is 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane is O=[N+]([O-])c1ccc(CCN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is DNEIKAFWTMODAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c24-23(25)18-5-3-17(4-6-18)7-15-22-14-2-10-20-12-11-19-8-1-9-21-13-16-22/h3-6,19-21H,1-2,7-16H2.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane?
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 349.48 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 71182294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).