N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide

C22H26ClN3O2 — CID 1004969

IUPACN-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc(C(C)=NNC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H26ClN3O2/c1-4-17(5-2)22(28)24-20-8-6-7-18(14-20)15(3)25-26-21(27)13-16-9-11-19(23)12-10-16/h6-12,14,17H,4-5,13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyRIKFKNYVMQFVDE-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.80
Rot. Bonds8

About N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide

N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide (PubChem CID 1004969) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide
PubChem CID1004969
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc(C(C)=NNC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H26ClN3O2/c1-4-17(5-2)22(28)24-20-8-6-7-18(14-20)15(3)25-26-21(27)13-16-9-11-19(23)12-10-16/h6-12,14,17H,4-5,13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyRIKFKNYVMQFVDE-UHFFFAOYSA-N
XLogP4.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 4087399
N-[(Z)-1-[3-(2-ethylbutanoylamino)phenyl]ethylideneamino]-5-methylthiophene-2-carboxamide
CID 6002491
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 4280709
3-[[2-(4-chlorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 17231829
N-[1-(3-bromophenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 3306494
2,2,2-trifluoro-N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 40532050
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750150
4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 5007184
4-chloro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6246372
N-[3-[(E)-N-[[2-(3,4-dichlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 17310964
3-[[2-(4-chlorophenyl)acetyl]amino]-N-ethylbenzamide
CID 17230707
N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide?
The IUPAC name of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide (CID 1004969) is N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1cccc(C(C)=NNC(=O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide?
The InChIKey is RIKFKNYVMQFVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-4-17(5-2)22(28)24-20-8-6-7-18(14-20)15(3)25-26-21(27)13-16-9-11-19(23)12-10-16/h6-12,14,17H,4-5,13H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide?
N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide has a molecular weight of 399.92 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-ethylbutanamide is sourced from PubChem (CID 1004969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).