N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine

C21H25N5O5 — CID 167084987

IUPACN-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine
SMILESC=C(N)c1ccc(NCCCCNc2ccc(C(=C)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O5/c1-14(22)16-6-8-18(20(12-16)25(27)28)23-10-4-5-11-24-19-9-7-17(15(2)31-3)13-21(19)26(29)30/h6-9,12-13,23-24H,1-2,4-5,10-11,22H2,3H3
InChIKeyYMAWVHIFZNFHJN-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.35
Rot. Bonds12

About N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine

N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine (PubChem CID 167084987) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine
PubChem CID167084987
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC NameN-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine
SMILESC=C(N)c1ccc(NCCCCNc2ccc(C(=C)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O5/c1-14(22)16-6-8-18(20(12-16)25(27)28)23-10-4-5-11-24-19-9-7-17(15(2)31-3)13-21(19)26(29)30/h6-9,12-13,23-24H,1-2,4-5,10-11,22H2,3H3
InChIKeyYMAWVHIFZNFHJN-UHFFFAOYSA-N
XLogP4.35
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine?
The IUPAC name of N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine (CID 167084987) is N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine.
What is the SMILES notation for N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine?
The canonical SMILES for N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine is C=C(N)c1ccc(NCCCCNc2ccc(C(=C)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine?
The InChIKey is YMAWVHIFZNFHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-14(22)16-6-8-18(20(12-16)25(27)28)23-10-4-5-11-24-19-9-7-17(15(2)31-3)13-21(19)26(29)30/h6-9,12-13,23-24H,1-2,4-5,10-11,22H2,3H3.
What are the key properties of N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine?
N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine has a molecular weight of 427.46 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethenyl)-2-nitrophenyl]-N'-[4-(1-methoxyethenyl)-2-nitrophenyl]butane-1,4-diamine is sourced from PubChem (CID 167084987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).