N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide

C27H35N5O2 — CID 42473094

IUPACN-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide
SMILESCCn1nc(C)c(CNC2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)c1C
InChIInChI=1S/C27H35N5O2/c1-5-32-20(3)26(19(2)30-32)18-28-22-14-16-31(17-15-22)24-10-8-23(9-11-24)29-27(33)21-6-12-25(34-4)13-7-21/h6-13,22,28H,5,14-18H2,1-4H3,(H,29,33)
InChIKeyPPZIFFAHVLTWBA-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.54
Rot. Bonds8

About N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide

N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide (PubChem CID 42473094) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide
PubChem CID42473094
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide
SMILESCCn1nc(C)c(CNC2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)c1C
InChIInChI=1S/C27H35N5O2/c1-5-32-20(3)26(19(2)30-32)18-28-22-14-16-31(17-15-22)24-10-8-23(9-11-24)29-27(33)21-6-12-25(34-4)13-7-21/h6-13,22,28H,5,14-18H2,1-4H3,(H,29,33)
InChIKeyPPZIFFAHVLTWBA-UHFFFAOYSA-N
XLogP4.54
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 42451584
N-[4-(4-methoxypiperidin-1-yl)phenyl]-4-phenoxybenzamide
CID 90595819
N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide
CID 42318665
4-methoxy-N-[4-[4-[[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino]piperidin-1-yl]phenyl]benzamide
CID 26400741
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
N'-(4-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108987256
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide (CID 42473094) is N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide is CCn1nc(C)c(CNC2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)c1C.
What is the InChIKey of N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
The InChIKey is PPZIFFAHVLTWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-5-32-20(3)26(19(2)30-32)18-28-22-14-16-31(17-15-22)24-10-8-23(9-11-24)29-27(33)21-6-12-25(34-4)13-7-21/h6-13,22,28H,5,14-18H2,1-4H3,(H,29,33).
What are the key properties of N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide?
N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide has a molecular weight of 461.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 42473094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).