N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide

C24H28N6O6 — CID 3943265

IUPACN,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
SMILESCCC(=NNC(=O)CCCCC(=O)NN=C(CC)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N6O6/c1-3-21(17-9-7-11-19(15-17)29(33)34)25-27-23(31)13-5-6-14-24(32)28-26-22(4-2)18-10-8-12-20(16-18)30(35)36/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyUQFKDFMHSCQYGQ-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.22
Rot. Bonds13

About N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide

N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide (PubChem CID 3943265) has the molecular formula C24H28N6O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
PubChem CID3943265
Molecular FormulaC24H28N6O6
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC NameN,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
SMILESCCC(=NNC(=O)CCCCC(=O)NN=C(CC)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N6O6/c1-3-21(17-9-7-11-19(15-17)29(33)34)25-27-23(31)13-5-6-14-24(32)28-26-22(4-2)18-10-8-12-20(16-18)30(35)36/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyUQFKDFMHSCQYGQ-UHFFFAOYSA-N
XLogP4.22
TPSA169.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(3-nitrophenyl)propylideneamino]carbamate
CID 91942410
[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
N-[(E)-1-(3-chlorophenyl)propylideneamino]nonanamide
CID 6063002
3-nitro-N'-tetradecanoylbenzohydrazide
CID 54791907
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
1-(3-nitrophenyl)hexan-1-one
CID 12026868
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
CID 9071443
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
N,N'-bis[(E)-1-(4-hydroxyphenyl)propylideneamino]hexanediamide
CID 135721513
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide (CID 3943265) is N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide is CCC(=NNC(=O)CCCCC(=O)NN=C(CC)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide?
The InChIKey is UQFKDFMHSCQYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O6/c1-3-21(17-9-7-11-19(15-17)29(33)34)25-27-23(31)13-5-6-14-24(32)28-26-22(4-2)18-10-8-12-20(16-18)30(35)36/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide?
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide has a molecular weight of 496.52 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide is sourced from PubChem (CID 3943265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).