ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride

C22H28ClN3O3S — CID 3044577

IUPACethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(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
LogP5.54
Rot. Bonds7

About ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride

ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride (PubChem CID 3044577) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride
PubChem CID3044577
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Nameethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(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
XLogP5.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride?
The IUPAC name of ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride (CID 3044577) is ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1S2.Cl.
What is the InChIKey of ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride?
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 ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride?
ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride has a molecular weight of 450.00 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 3044577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).