2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide

C30H42N4O5 — CID 139634551

IUPAC2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide
SMILESCOc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCCN3CCN(c4ccccc4)CC3)CC2)cc1OC
InChIInChI=1S/C30H42N4O5/c1-37-26-20-28(39-3)27(38-2)19-25(26)30(36)32-21-22-9-11-23(12-10-22)29(35)31-13-14-33-15-17-34(18-16-33)24-7-5-4-6-8-24/h4-8,19-20,22-23H,9-18,21H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyMOLBVZBSUDWSPV-UHFFFAOYSA-N
MW538.69 g/mol
LogP3.19
Rot. Bonds11

About 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide

2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide (PubChem CID 139634551) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide
PubChem CID139634551
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide
SMILESCOc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCCN3CCN(c4ccccc4)CC3)CC2)cc1OC
InChIInChI=1S/C30H42N4O5/c1-37-26-20-28(39-3)27(38-2)19-25(26)30(36)32-21-22-9-11-23(12-10-22)29(35)31-13-14-33-15-17-34(18-16-33)24-7-5-4-6-8-24/h4-8,19-20,22-23H,9-18,21H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyMOLBVZBSUDWSPV-UHFFFAOYSA-N
XLogP3.19
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide with MolForge

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Related Compounds

N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]pyridine-4-carboxamide
CID 139634554
2-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 747202
N-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-4-carboxamide
CID 51077897
N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
CID 139634541
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
CID 139634585
2,4,5-trimethoxy-N-[[(3S)-1-methylpiperidin-3-yl]methyl]benzamide
CID 95213688
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
3-amino-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide;trihydrochloride
CID 119901932
2-hydroxy-5-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 46602004

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide (CID 139634551) is 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide is COc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCCN3CCN(c4ccccc4)CC3)CC2)cc1OC.
What is the InChIKey of 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide?
The InChIKey is MOLBVZBSUDWSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-37-26-20-28(39-3)27(38-2)19-25(26)30(36)32-21-22-9-11-23(12-10-22)29(35)31-13-14-33-15-17-34(18-16-33)24-7-5-4-6-8-24/h4-8,19-20,22-23H,9-18,21H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide?
2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide has a molecular weight of 538.69 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 139634551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).