5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide

C20H31FN4O — CID 67978098

IUPAC5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide
SMILESCCNc1cc(N2CC[C@@H](F)C2)c(C(=O)NC2CCC(C)CC2)cc1N
InChIInChI=1S/C20H31FN4O/c1-3-23-18-11-19(25-9-8-14(21)12-25)16(10-17(18)22)20(26)24-15-6-4-13(2)5-7-15/h10-11,13-15,23H,3-9,12,22H2,1-2H3,(H,24,26)/t13?,14-,15?/m1/s1
InChIKeyAFXGCJLYOSFMKL-SHARSMKWSA-N
MW362.49 g/mol
LogP3.56
Rot. Bonds5

About 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide

5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide (PubChem CID 67978098) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide.

Molecular Properties

Compound Name5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide
PubChem CID67978098
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide
SMILESCCNc1cc(N2CC[C@@H](F)C2)c(C(=O)NC2CCC(C)CC2)cc1N
InChIInChI=1S/C20H31FN4O/c1-3-23-18-11-19(25-9-8-14(21)12-25)16(10-17(18)22)20(26)24-15-6-4-13(2)5-7-15/h10-11,13-15,23H,3-9,12,22H2,1-2H3,(H,24,26)/t13?,14-,15?/m1/s1
InChIKeyAFXGCJLYOSFMKL-SHARSMKWSA-N
XLogP3.56
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-(4-methylcyclohexyl)benzamide
CID 62171591
5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 88539240
5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 86666472
5-amino-2,4-dimethyl-N-(4-methylcyclohexyl)benzamide
CID 102704816
5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978832
5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978893
5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666487
5-amino-2-(4-fluoropiperidin-1-yl)-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 67978849
2-(ethylamino)-3-fluoro-N-(4-methylcyclohexyl)benzamide
CID 62650059
ethyl 5-amino-4-(ethylamino)-2-morpholin-4-ylbenzoate
CID 67978022
5-acetamido-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 42757156
5-amino-2-fluoro-N-(4-methylcyclohexyl)benzamide
CID 43510704

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide?
The IUPAC name of 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide (CID 67978098) is 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide.
What is the SMILES notation for 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide?
The canonical SMILES for 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide is CCNc1cc(N2CC[C@@H](F)C2)c(C(=O)NC2CCC(C)CC2)cc1N.
What is the InChIKey of 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide?
The InChIKey is AFXGCJLYOSFMKL-SHARSMKWSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-3-23-18-11-19(25-9-8-14(21)12-25)16(10-17(18)22)20(26)24-15-6-4-13(2)5-7-15/h10-11,13-15,23H,3-9,12,22H2,1-2H3,(H,24,26)/t13?,14-,15?/m1/s1.
What are the key properties of 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide?
5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide has a molecular weight of 362.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(ethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-methylcyclohexyl)benzamide is sourced from PubChem (CID 67978098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).