N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide

C27H40N2O4S — CID 4188013

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)CC(C)(C)C
InChIInChI=1S/C27H40N2O4S/c1-8-13-28(25(30)17-27(3,4)5)19-26(31)29(18-24-20(2)12-15-34-24)14-11-21-9-10-22(32-6)23(16-21)33-7/h9-10,12,15-16H,8,11,13-14,17-19H2,1-7H3
InChIKeyMKAZMOIVGCLBSD-UHFFFAOYSA-N
MW488.69 g/mol
LogP5.32
Rot. Bonds12

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide (PubChem CID 4188013) has the molecular formula C27H40N2O4S and a molecular weight of 488.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
PubChem CID4188013
Molecular FormulaC27H40N2O4S
Molecular Weight488.69 g/mol
Exact Mass488.27
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)CC(C)(C)C
InChIInChI=1S/C27H40N2O4S/c1-8-13-28(25(30)17-27(3,4)5)19-26(31)29(18-24-20(2)12-15-34-24)14-11-21-9-10-22(32-6)23(16-21)33-7/h9-10,12,15-16H,8,11,13-14,17-19H2,1-7H3
InChIKeyMKAZMOIVGCLBSD-UHFFFAOYSA-N
XLogP5.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide
CID 5075379
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
CID 5058188
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42776554
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4616642
2-[(4-chlorophenyl)sulfonyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3576727
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide
CID 4218551
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5003709
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide
CID 4062723
2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138678
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4118603
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 4144561
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 4102351

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide (CID 4188013) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide is CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)CC(C)(C)C.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
The InChIKey is MKAZMOIVGCLBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4S/c1-8-13-28(25(30)17-27(3,4)5)19-26(31)29(18-24-20(2)12-15-34-24)14-11-21-9-10-22(32-6)23(16-21)33-7/h9-10,12,15-16H,8,11,13-14,17-19H2,1-7H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide has a molecular weight of 488.69 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide is sourced from PubChem (CID 4188013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).