N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide

C22H30N4O4 — CID 55457788

IUPACN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)c1cccc(OC)c1
InChIInChI=1S/C22H30N4O4/c1-6-25(7-2)21(16-9-8-10-18(13-16)30-5)15-23-22(27)19-14-17(26(28)29)11-12-20(19)24(3)4/h8-14,21H,6-7,15H2,1-5H3,(H,23,27)
InChIKeyYJXBCZYTONEARM-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.48
Rot. Bonds10

About N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide

N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide (PubChem CID 55457788) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
PubChem CID55457788
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)c1cccc(OC)c1
InChIInChI=1S/C22H30N4O4/c1-6-25(7-2)21(16-9-8-10-18(13-16)30-5)15-23-22(27)19-14-17(26(28)29)11-12-20(19)24(3)4/h8-14,21H,6-7,15H2,1-5H3,(H,23,27)
InChIKeyYJXBCZYTONEARM-UHFFFAOYSA-N
XLogP3.48
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 46540939
2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 8796067
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 45001589
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-hydroxy-4-methoxybenzamide
CID 134032750
2-(dimethylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide
CID 7826091
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51283227

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide?
The IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide (CID 55457788) is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide?
The canonical SMILES for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide is CCN(CC)C(CNC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)c1cccc(OC)c1.
What is the InChIKey of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide?
The InChIKey is YJXBCZYTONEARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-6-25(7-2)21(16-9-8-10-18(13-16)30-5)15-23-22(27)19-14-17(26(28)29)11-12-20(19)24(3)4/h8-14,21H,6-7,15H2,1-5H3,(H,23,27).
What are the key properties of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide?
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide has a molecular weight of 414.51 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide is sourced from PubChem (CID 55457788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).