[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride

C22H28ClN3O3S — CID 43834221

IUPAC[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1S2.[Cl-]
InChIInChI=1S/C22H27N3O3S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H
InChIKeyVHNXQKLWIQHSOY-UHFFFAOYSA-N
MW450.00 g/mol
LogP0.70
Rot. Bonds7

About [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride

[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride (PubChem CID 43834221) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride.

Molecular Properties

Compound Name[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
PubChem CID43834221
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1S2.[Cl-]
InChIInChI=1S/C22H27N3O3S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H
InChIKeyVHNXQKLWIQHSOY-UHFFFAOYSA-N
XLogP0.70
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[10-[3-(4-methylpiperazin-1-yl)propanoyl]phenothiazin-2-yl]carbamate
CID 1393092
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
CID 3136468
ethyl N-(10H-phenothiazin-3-yl)carbamate
CID 15556094
ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
CID 28572191
[3-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-oxopropyl]-(2-hydroxyethyl)azanium chloride
CID 110169264
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate
CID 3077232
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863

Frequently Asked Questions

What is the IUPAC name of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
The IUPAC name of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride (CID 43834221) is [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride.
What is the SMILES notation for [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
The canonical SMILES for [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1ccccc1S2.[Cl-].
What is the InChIKey of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
The InChIKey is VHNXQKLWIQHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H.
What are the key properties of [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride?
[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride has a molecular weight of 450.00 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride is sourced from PubChem (CID 43834221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).