N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide

C30H44N3O3+ — CID 154676447

IUPACN-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NC2CC[N+](C)(CC)CC2)cc1
InChIInChI=1S/C30H43N3O3/c1-4-6-7-8-9-12-23-36-28-14-11-10-13-27(28)30(35)32-25-17-15-24(16-18-25)29(34)31-26-19-21-33(3,5-2)22-20-26/h10-11,13-18,26H,4-9,12,19-23H2,1-3H3,(H-,31,32,34,35)/p+1
InChIKeyVMAXVNTZUJDLOQ-UHFFFAOYSA-O
MW494.70 g/mol
LogP6.04
Rot. Bonds13

About N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide

N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide (PubChem CID 154676447) has the molecular formula C30H44N3O3+ and a molecular weight of 494.70 g/mol. Its IUPAC name is N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide.

Molecular Properties

Compound NameN-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide
PubChem CID154676447
Molecular FormulaC30H44N3O3+
Molecular Weight494.70 g/mol
Exact Mass494.34
IUPAC NameN-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NC2CC[N+](C)(CC)CC2)cc1
InChIInChI=1S/C30H43N3O3/c1-4-6-7-8-9-12-23-36-28-14-11-10-13-27(28)30(35)32-25-17-15-24(16-18-25)29(34)31-26-19-21-33(3,5-2)22-20-26/h10-11,13-18,26H,4-9,12,19-23H2,1-3H3,(H-,31,32,34,35)/p+1
InChIKeyVMAXVNTZUJDLOQ-UHFFFAOYSA-O
XLogP6.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide
CID 154676394
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-pentoxybenzamide
CID 17235052
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
N-[4-[[(2-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4942290
2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide
CID 3039981
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073
2-hexoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167542
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide?
The IUPAC name of N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide (CID 154676447) is N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide.
What is the SMILES notation for N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide?
The canonical SMILES for N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NC2CC[N+](C)(CC)CC2)cc1.
What is the InChIKey of N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide?
The InChIKey is VMAXVNTZUJDLOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H43N3O3/c1-4-6-7-8-9-12-23-36-28-14-11-10-13-27(28)30(35)32-25-17-15-24(16-18-25)29(34)31-26-19-21-33(3,5-2)22-20-26/h10-11,13-18,26H,4-9,12,19-23H2,1-3H3,(H-,31,32,34,35)/p+1.
What are the key properties of N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide?
N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide has a molecular weight of 494.70 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide is sourced from PubChem (CID 154676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).