ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate

C27H35ClN4O4 — CID 54263886

IUPACethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate
SMILESCCOC(=O)CNCc1cc(C(=NOCC(=O)NCC2CCCCC2)c2cccc(Cl)c2)ccc1N
InChIInChI=1S/C27H35ClN4O4/c1-2-35-26(34)17-30-16-22-13-21(11-12-24(22)29)27(20-9-6-10-23(28)14-20)32-36-18-25(33)31-15-19-7-4-3-5-8-19/h6,9-14,19,30H,2-5,7-8,15-18,29H2,1H3,(H,31,33)
InChIKeyRFKFXIWTDVBIQI-UHFFFAOYSA-N
MW515.05 g/mol
LogP4.04
Rot. Bonds12

About ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate

ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate (PubChem CID 54263886) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate
PubChem CID54263886
Molecular FormulaC27H35ClN4O4
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC Nameethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate
SMILESCCOC(=O)CNCc1cc(C(=NOCC(=O)NCC2CCCCC2)c2cccc(Cl)c2)ccc1N
InChIInChI=1S/C27H35ClN4O4/c1-2-35-26(34)17-30-16-22-13-21(11-12-24(22)29)27(20-9-6-10-23(28)14-20)32-36-18-25(33)31-15-19-7-4-3-5-8-19/h6,9-14,19,30H,2-5,7-8,15-18,29H2,1H3,(H,31,33)
InChIKeyRFKFXIWTDVBIQI-UHFFFAOYSA-N
XLogP4.04
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate with MolForge

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Related Compounds

ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate
CID 54363337
2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid
CID 173364231
ethyl 2-[(2-amino-5-chlorophenyl)methylamino]acetate
CID 121221786
ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
CID 86217931
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843883
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
(2R)-2-(3-chloroanilino)-N-(cyclohexylmethyl)propanamide
CID 9400895
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
ethyl 2-[(3,5-dichlorophenyl)methylamino]acetate
CID 60811234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate?
The IUPAC name of ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate (CID 54263886) is ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate is CCOC(=O)CNCc1cc(C(=NOCC(=O)NCC2CCCCC2)c2cccc(Cl)c2)ccc1N.
What is the InChIKey of ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate?
The InChIKey is RFKFXIWTDVBIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-2-35-26(34)17-30-16-22-13-21(11-12-24(22)29)27(20-9-6-10-23(28)14-20)32-36-18-25(33)31-15-19-7-4-3-5-8-19/h6,9-14,19,30H,2-5,7-8,15-18,29H2,1H3,(H,31,33).
What are the key properties of ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate?
ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate has a molecular weight of 515.05 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate is sourced from PubChem (CID 54263886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).