N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide

C32H48N3O3+ — CID 154676394

IUPACN-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide
SMILESCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NC2CC[N+](CCC)(CCC)CC2)cc1
InChIInChI=1S/C32H47N3O3/c1-4-7-8-9-12-25-38-30-14-11-10-13-29(30)32(37)34-27-17-15-26(16-18-27)31(36)33-28-19-23-35(21-5-2,22-6-3)24-20-28/h10-11,13-18,28H,4-9,12,19-25H2,1-3H3,(H-,33,34,36,37)/p+1
InChIKeyGCKDKTHLVVHYKX-UHFFFAOYSA-O
MW522.75 g/mol
LogP6.82
Rot. Bonds15

About N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide

N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide (PubChem CID 154676394) has the molecular formula C32H48N3O3+ and a molecular weight of 522.75 g/mol. Its IUPAC name is N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide.

Molecular Properties

Compound NameN-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide
PubChem CID154676394
Molecular FormulaC32H48N3O3+
Molecular Weight522.75 g/mol
Exact Mass522.37
IUPAC NameN-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide
SMILESCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NC2CC[N+](CCC)(CCC)CC2)cc1
InChIInChI=1S/C32H47N3O3/c1-4-7-8-9-12-25-38-30-14-11-10-13-29(30)32(37)34-27-17-15-26(16-18-27)31(36)33-28-19-23-35(21-5-2,22-6-3)24-20-28/h10-11,13-18,28H,4-9,12,19-25H2,1-3H3,(H-,33,34,36,37)/p+1
InChIKeyGCKDKTHLVVHYKX-UHFFFAOYSA-O
XLogP6.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.75
LogP ≤ 56.82
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-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide
CID 154676447
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
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
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
N-[4-[[(2-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4942290
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073
2-hexoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167542

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide?
The IUPAC name of N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide (CID 154676394) is N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide.
What is the SMILES notation for N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide?
The canonical SMILES for N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide is CCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NC2CC[N+](CCC)(CCC)CC2)cc1.
What is the InChIKey of N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide?
The InChIKey is GCKDKTHLVVHYKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H47N3O3/c1-4-7-8-9-12-25-38-30-14-11-10-13-29(30)32(37)34-27-17-15-26(16-18-27)31(36)33-28-19-23-35(21-5-2,22-6-3)24-20-28/h10-11,13-18,28H,4-9,12,19-25H2,1-3H3,(H-,33,34,36,37)/p+1.
What are the key properties of N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide?
N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide has a molecular weight of 522.75 g/mol, XLogP of 6.82, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dipropylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-heptoxybenzamide is sourced from PubChem (CID 154676394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).