(4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate

C23H21ClN2O3S — CID 122188427

IUPAC(4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate
SMILESCOc1ccc(OC(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-28-17-8-10-18(11-9-17)29-23(27)25-13-4-14-26-19-5-2-3-6-21(19)30-22-12-7-16(24)15-20(22)26/h2-3,5-12,15H,4,13-14H2,1H3,(H,25,27)
InChIKeyOZAWVNKKQULLMC-UHFFFAOYSA-N
MW440.95 g/mol
LogP6.13
Rot. Bonds6

About (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate

(4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate (PubChem CID 122188427) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate
PubChem CID122188427
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name(4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate
SMILESCOc1ccc(OC(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-28-17-8-10-18(11-9-17)29-23(27)25-13-4-14-26-19-5-2-3-6-21(19)30-22-12-7-16(24)15-20(22)26/h2-3,5-12,15H,4,13-14H2,1H3,(H,25,27)
InChIKeyOZAWVNKKQULLMC-UHFFFAOYSA-N
XLogP6.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chlorophenyl 10H-phenothiazine-10-carboxylate
CID 24905653
4-chlorophenyl 10H-phenothiazine-10-carboxylate
CID 16645663
(2-Chlorophenothiazin-10-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 137638717
N-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-4-methoxybenzenesulfonamide
CID 71258517
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;(4-hydroxyphenyl) acetate
CID 117594224
N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine
CID 13338448
1-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-4-[2-[4-[2-(1-methylethyl)aminoethoxy]phenoxy]ethyl]piperazine trihydrochloride
CID 13338449
3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpropan-1-amine
CID 13338450
4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylbutan-1-amine
CID 13338452
5-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-propan-2-ylpentan-1-amine
CID 13338454
3-[4-[2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]propan-1-amine
CID 13338462
3-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-N-methylpropan-1-amine
CID 13338464

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate?
The IUPAC name of (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate (CID 122188427) is (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate?
The canonical SMILES for (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate is COc1ccc(OC(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1.
What is the InChIKey of (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate?
The InChIKey is OZAWVNKKQULLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-28-17-8-10-18(11-9-17)29-23(27)25-13-4-14-26-19-5-2-3-6-21(19)30-22-12-7-16(24)15-20(22)26/h2-3,5-12,15H,4,13-14H2,1H3,(H,25,27).
What are the key properties of (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate?
(4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate has a molecular weight of 440.95 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate is sourced from PubChem (CID 122188427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).