ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate

C28H38N4O4 — CID 54363337

IUPACethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate
SMILESCCOC(=O)CNCc1cc(C(=NOCC(=O)NCC2CCCCC2)c2ccc(C)cc2)ccc1N
InChIInChI=1S/C28H38N4O4/c1-3-35-27(34)18-30-17-24-15-23(13-14-25(24)29)28(22-11-9-20(2)10-12-22)32-36-19-26(33)31-16-21-7-5-4-6-8-21/h9-15,21,30H,3-8,16-19,29H2,1-2H3,(H,31,33)
InChIKeyUOAKSDXUHUMPFJ-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.70
Rot. Bonds12

About ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate

ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate (PubChem CID 54363337) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate
PubChem CID54363337
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nameethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate
SMILESCCOC(=O)CNCc1cc(C(=NOCC(=O)NCC2CCCCC2)c2ccc(C)cc2)ccc1N
InChIInChI=1S/C28H38N4O4/c1-3-35-27(34)18-30-17-24-15-23(13-14-25(24)29)28(22-11-9-20(2)10-12-22)32-36-19-26(33)31-16-21-7-5-4-6-8-21/h9-15,21,30H,3-8,16-19,29H2,1-2H3,(H,31,33)
InChIKeyUOAKSDXUHUMPFJ-UHFFFAOYSA-N
XLogP3.70
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.70
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'}

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Related Compounds

ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate
CID 54263886
2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid
CID 173364231
ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
CID 86217931
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-(cyclopropylmethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768796
3-amino-N-(cyclohexylmethyl)-4-methylbenzamide
CID 43371353
N-(cyclohexylmethyl)-4-(4-methylphenyl)butanamide
CID 55771489
ethyl 2-[(4-cyclohexylbenzoyl)amino]acetate
CID 60547206
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
N-(cyclohexylmethyl)-2-(4-propanoylphenoxy)acetamide
CID 78760578
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603569
2-(2-aminophenoxy)-N-(cyclohexylmethyl)acetamide
CID 43371365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate?
The IUPAC name of ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate (CID 54363337) is ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate is CCOC(=O)CNCc1cc(C(=NOCC(=O)NCC2CCCCC2)c2ccc(C)cc2)ccc1N.
What is the InChIKey of ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate?
The InChIKey is UOAKSDXUHUMPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-3-35-27(34)18-30-17-24-15-23(13-14-25(24)29)28(22-11-9-20(2)10-12-22)32-36-19-26(33)31-16-21-7-5-4-6-8-21/h9-15,21,30H,3-8,16-19,29H2,1-2H3,(H,31,33).
What are the key properties of ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate?
ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate has a molecular weight of 494.64 g/mol, XLogP of 3.70, 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-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate is sourced from PubChem (CID 54363337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).