N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline

C26H30N4O4 — CID 3061261

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline
SMILESCOc1cc(CNc2ccc(N3CCN(c4ccccc4C)CC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H30N4O4/c1-19-6-4-5-7-23(19)29-14-12-28(13-15-29)22-10-8-21(9-11-22)27-18-20-16-25(33-2)26(34-3)17-24(20)30(31)32/h4-11,16-17,27H,12-15,18H2,1-3H3
InChIKeyYZYMFWBZIKZOHD-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.86
Rot. Bonds8

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline (PubChem CID 3061261) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline
PubChem CID3061261
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline
SMILESCOc1cc(CNc2ccc(N3CCN(c4ccccc4C)CC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H30N4O4/c1-19-6-4-5-7-23(19)29-14-12-28(13-15-29)22-10-8-21(9-11-22)27-18-20-16-25(33-2)26(34-3)17-24(20)30(31)32/h4-11,16-17,27H,12-15,18H2,1-3H3
InChIKeyYZYMFWBZIKZOHD-UHFFFAOYSA-N
XLogP4.86
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26993493
(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 52539640
N-[(2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline;hydrochloride
CID 163329675
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
CID 141405014
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate
CID 24812703
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8726259
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline (CID 3061261) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline is COc1cc(CNc2ccc(N3CCN(c4ccccc4C)CC3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline?
The InChIKey is YZYMFWBZIKZOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-19-6-4-5-7-23(19)29-14-12-28(13-15-29)22-10-8-21(9-11-22)27-18-20-16-25(33-2)26(34-3)17-24(20)30(31)32/h4-11,16-17,27H,12-15,18H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline has a molecular weight of 462.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline is sourced from PubChem (CID 3061261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).