N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide

C21H24ClFN2O4 — CID 60587424

IUPACN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)cc1OC
InChIInChI=1S/C21H24ClFN2O4/c1-3-8-29-19-17(22)10-14(11-18(19)28-2)21(27)25-12-15(20(24)26)9-13-4-6-16(23)7-5-13/h4-7,10-11,15H,3,8-9,12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeySEPBZVVPEGUVPU-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.35
Rot. Bonds10

About N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide

N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide (PubChem CID 60587424) has the molecular formula C21H24ClFN2O4 and a molecular weight of 422.88 g/mol. Its IUPAC name is N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide
PubChem CID60587424
Molecular FormulaC21H24ClFN2O4
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC NameN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)cc1OC
InChIInChI=1S/C21H24ClFN2O4/c1-3-8-29-19-17(22)10-14(11-18(19)28-2)21(27)25-12-15(20(24)26)9-13-4-6-16(23)7-5-13/h4-7,10-11,15H,3,8-9,12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeySEPBZVVPEGUVPU-UHFFFAOYSA-N
XLogP3.35
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(2-hydroxypropyl)-5-methoxy-4-propoxybenzamide
CID 78856166
3-chloro-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 112792591
3-chloro-5-methoxy-4-propoxy-N-propylbenzamide
CID 7333465
3-chloro-N-[2-(4-fluorophenyl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 18268789
N-[(3-carbamoylphenyl)methyl]-3-chloro-5-methoxy-4-propoxybenzamide
CID 33094742
3-chloro-5-methoxy-N-[(2-methoxyphenyl)methyl]-4-propoxybenzamide
CID 26775880
N-(2-amino-2-ethylbutyl)-3-chloro-5-methoxy-4-propoxybenzamide
CID 119642923
N-(3-aminobutyl)-3-chloro-5-methoxy-4-propoxybenzamide;hydrochloride
CID 119498520
3-bromo-N-[(4-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 7935461
3-chloro-5-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-4-propoxybenzamide
CID 51305983
N-carbamothioyl-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxybenzamide
CID 132591227
3-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-methoxy-4-propoxybenzamide
CID 51145070

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide?
The IUPAC name of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide (CID 60587424) is N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)cc1OC.
What is the InChIKey of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide?
The InChIKey is SEPBZVVPEGUVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4/c1-3-8-29-19-17(22)10-14(11-18(19)28-2)21(27)25-12-15(20(24)26)9-13-4-6-16(23)7-5-13/h4-7,10-11,15H,3,8-9,12H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide?
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide has a molecular weight of 422.88 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-chloro-5-methoxy-4-propoxybenzamide is sourced from PubChem (CID 60587424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).