N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine

C18H23N5O4 — CID 58794849

IUPACN'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCN(CCNc1ccc([N+](=O)[O-])cc1)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O4/c1-2-21(13-11-19-15-3-7-17(8-4-15)22(24)25)14-12-20-16-5-9-18(10-6-16)23(26)27/h3-10,19-20H,2,11-14H2,1H3
InChIKeyUTJNAQSMEANERE-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.35
Rot. Bonds11

About N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine

N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 58794849) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID58794849
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC NameN'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCN(CCNc1ccc([N+](=O)[O-])cc1)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O4/c1-2-21(13-11-19-15-3-7-17(8-4-15)22(24)25)14-12-20-16-5-9-18(10-6-16)23(26)27/h3-10,19-20H,2,11-14H2,1H3
InChIKeyUTJNAQSMEANERE-UHFFFAOYSA-N
XLogP3.35
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
N,N-diethyl-3-(4-nitroanilino)propanamide
CID 60925954
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
1-iodo-1-[2-(4-nitroanilino)ethyl]urea
CID 135326174
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea
CID 8600444

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine (CID 58794849) is N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine is CCN(CCNc1ccc([N+](=O)[O-])cc1)CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is UTJNAQSMEANERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-2-21(13-11-19-15-3-7-17(8-4-15)22(24)25)14-12-20-16-5-9-18(10-6-16)23(26)27/h3-10,19-20H,2,11-14H2,1H3.
What are the key properties of N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine?
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 373.41 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 58794849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).