N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane

C30H41N3O2S — CID 143252781

IUPACN,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane
SMILESCC.CCCN(CCCN1c2ccccc2Oc2cc(C(=O)N(CC)CC)ccc21)Cc1cccs1
InChIInChI=1S/C28H35N3O2S.C2H6/c1-4-16-29(21-23-11-9-19-34-23)17-10-18-31-24-12-7-8-13-26(24)33-27-20-22(14-15-25(27)31)28(32)30(5-2)6-3;1-2/h7-9,11-15,19-20H,4-6,10,16-18,21H2,1-3H3;1-2H3
InChIKeyDHICZVJFKMUZOV-UHFFFAOYSA-N
MW507.74 g/mol
LogP7.80
Rot. Bonds11

About N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane

N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane (PubChem CID 143252781) has the molecular formula C30H41N3O2S and a molecular weight of 507.74 g/mol. Its IUPAC name is N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane.

Molecular Properties

Compound NameN,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane
PubChem CID143252781
Molecular FormulaC30H41N3O2S
Molecular Weight507.74 g/mol
Exact Mass507.29
IUPAC NameN,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane
SMILESCC.CCCN(CCCN1c2ccccc2Oc2cc(C(=O)N(CC)CC)ccc21)Cc1cccs1
InChIInChI=1S/C28H35N3O2S.C2H6/c1-4-16-29(21-23-11-9-19-34-23)17-10-18-31-24-12-7-8-13-26(24)33-27-20-22(14-15-25(27)31)28(32)30(5-2)6-3;1-2/h7-9,11-15,19-20H,4-6,10,16-18,21H2,1-3H3;1-2H3
InChIKeyDHICZVJFKMUZOV-UHFFFAOYSA-N
XLogP7.80
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane?
The IUPAC name of N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane (CID 143252781) is N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane.
What is the SMILES notation for N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane?
The canonical SMILES for N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane is CC.CCCN(CCCN1c2ccccc2Oc2cc(C(=O)N(CC)CC)ccc21)Cc1cccs1.
What is the InChIKey of N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane?
The InChIKey is DHICZVJFKMUZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S.C2H6/c1-4-16-29(21-23-11-9-19-34-23)17-10-18-31-24-12-7-8-13-26(24)33-27-20-22(14-15-25(27)31)28(32)30(5-2)6-3;1-2/h7-9,11-15,19-20H,4-6,10,16-18,21H2,1-3H3;1-2H3.
What are the key properties of N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane?
N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane has a molecular weight of 507.74 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-10-[3-[propyl(thiophen-2-ylmethyl)amino]propyl]phenoxazine-3-carboxamide;ethane is sourced from PubChem (CID 143252781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).