4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide

C21H26N4O6 — CID 17148609

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)c1
InChIInChI=1S/C21H26N4O6/c1-29-17-5-7-19(30-2)15(12-17)14-23-8-10-24(11-9-23)21(26)22-18-6-4-16(25(27)28)13-20(18)31-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,26)
InChIKeyQSFUDRCSDILGHU-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.97
Rot. Bonds7

About 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide

4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 17148609) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
PubChem CID17148609
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)c1
InChIInChI=1S/C21H26N4O6/c1-29-17-5-7-19(30-2)15(12-17)14-23-8-10-24(11-9-23)21(26)22-18-6-4-16(25(27)28)13-20(18)31-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,26)
InChIKeyQSFUDRCSDILGHU-UHFFFAOYSA-N
XLogP2.97
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
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

N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149211
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
N-(2,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 6464385
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
4-(3,4-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 2956761
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
(2R,6R)-N-(2-methoxy-4-nitrophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 7477454
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 17087524
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide (CID 17148609) is 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide is COc1ccc(OC)c(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is QSFUDRCSDILGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-29-17-5-7-19(30-2)15(12-17)14-23-8-10-24(11-9-23)21(26)22-18-6-4-16(25(27)28)13-20(18)31-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,26).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide?
4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 17148609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).