N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide

C29H40ClN3O2 — CID 123320434

IUPACN-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=CC(Cl)=CCCC(C)=C2N2CCC(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C29H40ClN3O2/c1-22-7-6-8-25(30)21-27(31-29(34)24-9-11-26(35-2)12-10-24)28(22)33-19-14-23(15-20-33)13-18-32-16-4-3-5-17-32/h8-12,21,23H,3-7,13-20H2,1-2H3,(H,31,34)
InChIKeyZZYZCQGEUBQHFF-UHFFFAOYSA-N
MW498.11 g/mol
LogP6.09
Rot. Bonds7

About N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide

N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide (PubChem CID 123320434) has the molecular formula C29H40ClN3O2 and a molecular weight of 498.11 g/mol. Its IUPAC name is N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
PubChem CID123320434
Molecular FormulaC29H40ClN3O2
Molecular Weight498.11 g/mol
Exact Mass497.28
IUPAC NameN-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=CC(Cl)=CCCC(C)=C2N2CCC(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C29H40ClN3O2/c1-22-7-6-8-25(30)21-27(31-29(34)24-9-11-26(35-2)12-10-24)28(22)33-19-14-23(15-20-33)13-18-32-16-4-3-5-17-32/h8-12,21,23H,3-7,13-20H2,1-2H3,(H,31,34)
InChIKeyZZYZCQGEUBQHFF-UHFFFAOYSA-N
XLogP6.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.11
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
CID 123411300
4-methoxy-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307637
5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806956
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-methoxybenzamide
CID 17102771
3,4-dichloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307548
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895498
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
N-[2-(azepan-1-yl)ethyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 37297933
4-methoxy-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzamide
CID 163663259
4-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895310
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 110361913
N-[5-(azepan-1-yl)-2-pyridinyl]-4-methoxybenzamide
CID 39072257

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide (CID 123320434) is N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2=CC(Cl)=CCCC(C)=C2N2CCC(CCN3CCCCC3)CC2)cc1.
What is the InChIKey of N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
The InChIKey is ZZYZCQGEUBQHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O2/c1-22-7-6-8-25(30)21-27(31-29(34)24-9-11-26(35-2)12-10-24)28(22)33-19-14-23(15-20-33)13-18-32-16-4-3-5-17-32/h8-12,21,23H,3-7,13-20H2,1-2H3,(H,31,34).
What are the key properties of N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide?
N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide has a molecular weight of 498.11 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 123320434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).