[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate

C24H27ClN2O4 — CID 24670008

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)C1(c2cccc(Cl)c2)CCCCC1)c1ccccc1
InChIInChI=1S/C24H27ClN2O4/c25-19-9-7-8-18(16-19)24(13-5-2-6-14-24)23(30)31-17-22(29)27(15-12-21(26)28)20-10-3-1-4-11-20/h1,3-4,7-11,16H,2,5-6,12-15,17H2,(H2,26,28)
InChIKeyHPNRBKBUYUAWHI-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.99
Rot. Bonds8

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate (PubChem CID 24670008) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
PubChem CID24670008
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)C1(c2cccc(Cl)c2)CCCCC1)c1ccccc1
InChIInChI=1S/C24H27ClN2O4/c25-19-9-7-8-18(16-19)24(13-5-2-6-14-24)23(30)31-17-22(29)27(15-12-21(26)28)20-10-3-1-4-11-20/h1,3-4,7-11,16H,2,5-6,12-15,17H2,(H2,26,28)
InChIKeyHPNRBKBUYUAWHI-UHFFFAOYSA-N
XLogP3.99
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 51088811
3-(N-[2-(1-hydroxycyclohexyl)acetyl]anilino)propanamide
CID 111537760
[2-(3-chlorophenyl)-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 155946371
3-(N-[2-(2,6-dichlorophenoxy)acetyl]anilino)propanamide
CID 51263825
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55546439
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661354
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27592198
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate (CID 24670008) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate is NC(=O)CCN(C(=O)COC(=O)C1(c2cccc(Cl)c2)CCCCC1)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
The InChIKey is HPNRBKBUYUAWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c25-19-9-7-8-18(16-19)24(13-5-2-6-14-24)23(30)31-17-22(29)27(15-12-21(26)28)20-10-3-1-4-11-20/h1,3-4,7-11,16H,2,5-6,12-15,17H2,(H2,26,28).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate has a molecular weight of 442.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 24670008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).