N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide

C26H26Cl2N2O5S — CID 4052614

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl2N2O5S/c1-33-10-3-9-29(26(32)19-6-7-21(27)22(28)13-19)16-25(31)30(15-20-4-2-11-36-20)14-18-5-8-23-24(12-18)35-17-34-23/h2,4-8,11-13H,3,9-10,14-17H2,1H3
InChIKeyLRIFUXCTULUERD-UHFFFAOYSA-N
MW549.48 g/mol
LogP5.49
Rot. Bonds11

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide (PubChem CID 4052614) has the molecular formula C26H26Cl2N2O5S and a molecular weight of 549.48 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide
PubChem CID4052614
Molecular FormulaC26H26Cl2N2O5S
Molecular Weight549.48 g/mol
Exact Mass548.09
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl2N2O5S/c1-33-10-3-9-29(26(32)19-6-7-21(27)22(28)13-19)16-25(31)30(15-20-4-2-11-36-20)14-18-5-8-23-24(12-18)35-17-34-23/h2,4-8,11-13H,3,9-10,14-17H2,1H3
InChIKeyLRIFUXCTULUERD-UHFFFAOYSA-N
XLogP5.49
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 5123810
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4071531
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzamide
CID 4147265
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide
CID 3656553
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 3691170
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 4125431
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide
CID 4299500
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4992942
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 4639395
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3397564
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4259895
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126758

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide (CID 4052614) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide?
The InChIKey is LRIFUXCTULUERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5S/c1-33-10-3-9-29(26(32)19-6-7-21(27)22(28)13-19)16-25(31)30(15-20-4-2-11-36-20)14-18-5-8-23-24(12-18)35-17-34-23/h2,4-8,11-13H,3,9-10,14-17H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide has a molecular weight of 549.48 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4052614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).