N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide

C21H26ClN3O3 — CID 87760523

IUPACN-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-18-9-11-20(12-10-18)24(15-26)28-14-16(2)25(17(3)27)23-13-19-7-5-6-8-21(19)22/h5-12,15-16,23H,4,13-14H2,1-3H3/t16-/m1/s1
InChIKeyWMVKLUGYCDHFDO-MRXNPFEDSA-N
MW403.91 g/mol
LogP3.74
Rot. Bonds10

About N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide

N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide (PubChem CID 87760523) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide.

Molecular Properties

Compound NameN-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide
PubChem CID87760523
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-18-9-11-20(12-10-18)24(15-26)28-14-16(2)25(17(3)27)23-13-19-7-5-6-8-21(19)22/h5-12,15-16,23H,4,13-14H2,1-3H3/t16-/m1/s1
InChIKeyWMVKLUGYCDHFDO-MRXNPFEDSA-N
XLogP3.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide
CID 6904538
N-[(2-chlorophenyl)methyl]-2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide
CID 2400594
N-[(2-chlorophenyl)methyl]-3-[3-(4-propylphenyl)-2H-oxadiazol-5-yl]propanamide
CID 69187286
1-[2-[Acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea
CID 69271293
1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide
CID 87655935
N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide
CID 87727239
N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide
CID 87760525
N-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoline-1-carboxamide
CID 91216126
[3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
CID 91332075
2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate
CID 140526668
[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate
CID 140526670
1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate
CID 140526673

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
The IUPAC name of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide (CID 87760523) is N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide.
What is the SMILES notation for N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
The canonical SMILES for N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide is CCc1ccc(N(C=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1.
What is the InChIKey of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
The InChIKey is WMVKLUGYCDHFDO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-18-9-11-20(12-10-18)24(15-26)28-14-16(2)25(17(3)27)23-13-19-7-5-6-8-21(19)22/h5-12,15-16,23H,4,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide has a molecular weight of 403.91 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide is sourced from PubChem (CID 87760523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).