N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline

C23H40N4O4 — CID 66977758

IUPACN-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline
SMILESCCCCNc1cc(OCCCN(CC)CC)cc(OCCN2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H40N4O4/c1-4-7-11-24-21-18-20(30-16-10-14-25(5-2)6-3)19-22(23(21)27(28)29)31-17-15-26-12-8-9-13-26/h18-19,24H,4-17H2,1-3H3
InChIKeyLBFWJODHTSQIBJ-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.39
Rot. Bonds16

About N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline

N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline (PubChem CID 66977758) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline.

Molecular Properties

Compound NameN-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline
PubChem CID66977758
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC NameN-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline
SMILESCCCCNc1cc(OCCCN(CC)CC)cc(OCCN2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H40N4O4/c1-4-7-11-24-21-18-20(30-16-10-14-25(5-2)6-3)19-22(23(21)27(28)29)31-17-15-26-12-8-9-13-26/h18-19,24H,4-17H2,1-3H3
InChIKeyLBFWJODHTSQIBJ-UHFFFAOYSA-N
XLogP4.39
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline?
The IUPAC name of N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline (CID 66977758) is N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline.
What is the SMILES notation for N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline?
The canonical SMILES for N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline is CCCCNc1cc(OCCCN(CC)CC)cc(OCCN2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline?
The InChIKey is LBFWJODHTSQIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-4-7-11-24-21-18-20(30-16-10-14-25(5-2)6-3)19-22(23(21)27(28)29)31-17-15-26-12-8-9-13-26/h18-19,24H,4-17H2,1-3H3.
What are the key properties of N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline?
N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline has a molecular weight of 436.60 g/mol, XLogP of 4.39, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[3-(diethylamino)propoxy]-2-nitro-3-(2-pyrrolidin-1-ylethoxy)aniline is sourced from PubChem (CID 66977758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).