4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride

C14H26Cl3N3O3 — CID 656838

IUPAC4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.Cl.O
InChIInChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2
InChIKeyIRQVJPHZDYMXNW-UHFFFAOYSA-N
MW390.74 g/mol
LogP2.02
Rot. Bonds7

About 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride

4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride (PubChem CID 656838) has the molecular formula C14H26Cl3N3O3 and a molecular weight of 390.74 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride
PubChem CID656838
Molecular FormulaC14H26Cl3N3O3
Molecular Weight390.74 g/mol
Exact Mass389.10
IUPAC Name4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.Cl.O
InChIInChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2
InChIKeyIRQVJPHZDYMXNW-UHFFFAOYSA-N
XLogP2.02
TPSA99.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.74
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Metoclopramide
CID 4168
Cisapride
CID 6917698
Clebopride
CID 2780
Nemonapride
CID 156333
metoclopramide hydrochloride anhydrous
CID 23659
Mosapride
CID 119584
Metoclopramide Hydrochloride
CID 441347
Cisapride (USP/INN)
CID 2769
Zacopride
CID 108182
Norcisapride
CID 3019427
Relenopride
CID 45275554
Cisapride monohydrate
CID 6917697

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride?
The IUPAC name of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride (CID 656838) is 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride.
What is the SMILES notation for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride?
The canonical SMILES for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride is CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.Cl.O.
What is the InChIKey of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride?
The InChIKey is IRQVJPHZDYMXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2.
What are the key properties of 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride?
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride has a molecular weight of 390.74 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;dihydrochloride is sourced from PubChem (CID 656838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).