benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate

C23H31N3O4 — CID 23625497

IUPACbenzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate
SMILESCCN(CCCCCCNC(=O)OCc1ccccc1)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H31N3O4/c1-2-25(18-21-14-8-9-15-22(21)26(28)29)17-11-4-3-10-16-24-23(27)30-19-20-12-6-5-7-13-20/h5-9,12-15H,2-4,10-11,16-19H2,1H3,(H,24,27)
InChIKeyFZFRVYNZJSTADW-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.90
Rot. Bonds13

About benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate

benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate (PubChem CID 23625497) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate
PubChem CID23625497
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namebenzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate
SMILESCCN(CCCCCCNC(=O)OCc1ccccc1)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H31N3O4/c1-2-25(18-21-14-8-9-15-22(21)26(28)29)17-11-4-3-10-16-24-23(27)30-19-20-12-6-5-7-13-20/h5-9,12-15H,2-4,10-11,16-19H2,1H3,(H,24,27)
InChIKeyFZFRVYNZJSTADW-UHFFFAOYSA-N
XLogP4.90
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate?
The IUPAC name of benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate (CID 23625497) is benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate?
The canonical SMILES for benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate is CCN(CCCCCCNC(=O)OCc1ccccc1)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate?
The InChIKey is FZFRVYNZJSTADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-2-25(18-21-14-8-9-15-22(21)26(28)29)17-11-4-3-10-16-24-23(27)30-19-20-12-6-5-7-13-20/h5-9,12-15H,2-4,10-11,16-19H2,1H3,(H,24,27).
What are the key properties of benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate?
benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate has a molecular weight of 413.52 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate is sourced from PubChem (CID 23625497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).