N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide

C27H38N2O7 — CID 42703860

IUPACN-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
SMILESCCC(C)N(CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H38N2O7/c1-8-18(2)29(27(31)20-16-23(34-5)26(36-7)24(17-20)35-6)14-12-25(30)28-13-11-19-9-10-21(32-3)22(15-19)33-4/h9-10,15-18H,8,11-14H2,1-7H3,(H,28,30)
InChIKeyWONLNHHROMHOTJ-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.72
Rot. Bonds14

About N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide

N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide (PubChem CID 42703860) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
PubChem CID42703860
Molecular FormulaC27H38N2O7
Molecular Weight502.61 g/mol
Exact Mass502.27
IUPAC NameN-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
SMILESCCC(C)N(CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H38N2O7/c1-8-18(2)29(27(31)20-16-23(34-5)26(36-7)24(17-20)35-6)14-12-25(30)28-13-11-19-9-10-21(32-3)22(15-19)33-4/h9-10,15-18H,8,11-14H2,1-7H3,(H,28,30)
InChIKeyWONLNHHROMHOTJ-UHFFFAOYSA-N
XLogP3.72
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 42703855
3-[butan-2-yl(butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 42703578
N-butan-2-yl-2,4-dichloro-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 42703858
3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 42703866
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
3-[acetyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 113115368
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 5175769
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[phenylcarbamoyl(1-phenylethyl)amino]propanamide
CID 42703210
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108941786

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide (CID 42703860) is N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide is CCC(C)N(CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide?
The InChIKey is WONLNHHROMHOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O7/c1-8-18(2)29(27(31)20-16-23(34-5)26(36-7)24(17-20)35-6)14-12-25(30)28-13-11-19-9-10-21(32-3)22(15-19)33-4/h9-10,15-18H,8,11-14H2,1-7H3,(H,28,30).
What are the key properties of N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide?
N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide has a molecular weight of 502.61 g/mol, XLogP of 3.72, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 42703860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).