4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide

C21H26N4O6 — CID 55627006

IUPAC4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide
SMILESCOc1cc(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C21H26N4O6/c1-24(2)21(27)16-12-18(30-3)19(31-4)13-17(16)23-20(26)6-5-11-22-14-7-9-15(10-8-14)25(28)29/h7-10,12-13,22H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyPAPWAQZWGCKPFU-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.14
Rot. Bonds10

About 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide

4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide (PubChem CID 55627006) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide
PubChem CID55627006
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide
SMILESCOc1cc(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C21H26N4O6/c1-24(2)21(27)16-12-18(30-3)19(31-4)13-17(16)23-20(26)6-5-11-22-14-7-9-15(10-8-14)25(28)29/h7-10,12-13,22H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyPAPWAQZWGCKPFU-UHFFFAOYSA-N
XLogP3.14
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
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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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide
CID 29354551
4,5-dimethoxy-N,N-dimethyl-2-(4-methylpentanoylamino)benzamide
CID 32511429
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
CID 36664825
N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide
CID 34731348
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70104495
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide?
The IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide (CID 55627006) is 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide.
What is the SMILES notation for 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide?
The canonical SMILES for 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide is COc1cc(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)c(C(=O)N(C)C)cc1OC.
What is the InChIKey of 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide?
The InChIKey is PAPWAQZWGCKPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-24(2)21(27)16-12-18(30-3)19(31-4)13-17(16)23-20(26)6-5-11-22-14-7-9-15(10-8-14)25(28)29/h7-10,12-13,22H,5-6,11H2,1-4H3,(H,23,26).
What are the key properties of 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide?
4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide has a molecular weight of 430.46 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide is sourced from PubChem (CID 55627006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).