N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide

C24H41BrN2O4 — CID 21152851

IUPACN-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
SMILESBr.C=CC[N+]1(CCO)CCCCC1.CCCCCCCOc1ccccc1NC(=O)[O-]
InChIInChI=1S/C14H21NO3.C10H20NO.BrH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;1-2-6-11(9-10-12)7-4-3-5-8-11;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);2,12H,1,3-10H2;1H/q;+1;/p-1
InChIKeyMWORQFWMYLBACY-UHFFFAOYSA-M
MW501.51 g/mol
LogP4.53
Rot. Bonds12

About N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide

N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide (PubChem CID 21152851) has the molecular formula C24H41BrN2O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide.

Molecular Properties

Compound NameN-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
PubChem CID21152851
Molecular FormulaC24H41BrN2O4
Molecular Weight501.51 g/mol
Exact Mass500.22
IUPAC NameN-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
SMILESBr.C=CC[N+]1(CCO)CCCCC1.CCCCCCCOc1ccccc1NC(=O)[O-]
InChIInChI=1S/C14H21NO3.C10H20NO.BrH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;1-2-6-11(9-10-12)7-4-3-5-8-11;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);2,12H,1,3-10H2;1H/q;+1;/p-1
InChIKeyMWORQFWMYLBACY-UHFFFAOYSA-M
XLogP4.53
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152843
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152866
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152865
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
CID 3054187
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995
1,3-bis(2-butoxyphenyl)urea
CID 17170447
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide
CID 138401658

Frequently Asked Questions

What is the IUPAC name of N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
The IUPAC name of N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide (CID 21152851) is N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide.
What is the SMILES notation for N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
The canonical SMILES for N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide is Br.C=CC[N+]1(CCO)CCCCC1.CCCCCCCOc1ccccc1NC(=O)[O-].
What is the InChIKey of N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
The InChIKey is MWORQFWMYLBACY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21NO3.C10H20NO.BrH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;1-2-6-11(9-10-12)7-4-3-5-8-11;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);2,12H,1,3-10H2;1H/q;+1;/p-1.
What are the key properties of N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide has a molecular weight of 501.51 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide is sourced from PubChem (CID 21152851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).