3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole

C28H32N4O4 — CID 2162914

IUPAC3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(OC)cc4[N+](=O)[O-])CC3)ccc21
InChIInChI=1S/C28H32N4O4/c1-4-31-24-8-6-5-7-22(24)23-15-20(9-10-25(23)31)18-29-11-13-30(14-12-29)19-21-16-27(35-2)28(36-3)17-26(21)32(33)34/h5-10,15-17H,4,11-14,18-19H2,1-3H3
InChIKeySXVKNZPJDVOVNQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.06
Rot. Bonds8

About 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole

3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole (PubChem CID 2162914) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole.

Molecular Properties

Compound Name3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
PubChem CID2162914
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(OC)cc4[N+](=O)[O-])CC3)ccc21
InChIInChI=1S/C28H32N4O4/c1-4-31-24-8-6-5-7-22(24)23-15-20(9-10-25(23)31)18-29-11-13-30(14-12-29)19-21-16-27(35-2)28(36-3)17-26(21)32(33)34/h5-10,15-17H,4,11-14,18-19H2,1-3H3
InChIKeySXVKNZPJDVOVNQ-UHFFFAOYSA-N
XLogP5.06
TPSA73.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
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

1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
4-[[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 17366841
3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
CID 2874389
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
CID 90483306
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6733849
9-ethyl-3-[(4-phenylpiperazin-1-yl)methyl]carbazole
CID 2058524
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
1-[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 6733236
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
9-ethyl-3-(piperazin-1-ylmethyl)carbazole;hydrochloride
CID 156592203

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole?
The IUPAC name of 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole (CID 2162914) is 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole.
What is the SMILES notation for 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole?
The canonical SMILES for 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole is CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(OC)cc4[N+](=O)[O-])CC3)ccc21.
What is the InChIKey of 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole?
The InChIKey is SXVKNZPJDVOVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-4-31-24-8-6-5-7-22(24)23-15-20(9-10-25(23)31)18-29-11-13-30(14-12-29)19-21-16-27(35-2)28(36-3)17-26(21)32(33)34/h5-10,15-17H,4,11-14,18-19H2,1-3H3.
What are the key properties of 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole?
3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole has a molecular weight of 488.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole is sourced from PubChem (CID 2162914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).