N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide

C28H34FN3O4 — CID 89159746

IUPACN-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
SMILESC=C(C)CNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(OCCCC(=O)NCC)c1
InChIInChI=1S/C28H34FN3O4/c1-5-30-26(33)7-6-12-36-25-15-19(27(34)31-16-17(2)3)8-11-22(25)23-13-20(14-24(29)18(23)4)28(35)32-21-9-10-21/h8,11,13-15,21H,2,5-7,9-10,12,16H2,1,3-4H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyAEDQFCIYOIFHQH-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.29
Rot. Bonds12

About N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide

N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide (PubChem CID 89159746) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
PubChem CID89159746
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC NameN-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
SMILESC=C(C)CNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(OCCCC(=O)NCC)c1
InChIInChI=1S/C28H34FN3O4/c1-5-30-26(33)7-6-12-36-25-15-19(27(34)31-16-17(2)3)8-11-22(25)23-13-20(14-24(29)18(23)4)28(35)32-21-9-10-21/h8,11,13-15,21H,2,5-7,9-10,12,16H2,1,3-4H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyAEDQFCIYOIFHQH-UHFFFAOYSA-N
XLogP4.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-3-fluoro-5-[2-methoxy-4-(2-methylprop-2-enylcarbamoyl)phenyl]-4-methylbenzamide
CID 89159690
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(2-morpholin-4-ylethoxy)phenyl]-5-fluoro-4-methylbenzamide
CID 11352757
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentylpyridine-3-carboxamide
CID 135283535
N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
CID 135294019
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide
CID 135294113
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentan-3-ylpyridine-3-carboxamide
CID 68680738
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2-methylbutan-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 11689842

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide (CID 89159746) is N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide is C=C(C)CNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)c(OCCCC(=O)NCC)c1.
What is the InChIKey of N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
The InChIKey is AEDQFCIYOIFHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-5-30-26(33)7-6-12-36-25-15-19(27(34)31-16-17(2)3)8-11-22(25)23-13-20(14-24(29)18(23)4)28(35)32-21-9-10-21/h8,11,13-15,21H,2,5-7,9-10,12,16H2,1,3-4H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide has a molecular weight of 495.60 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 89159746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).