[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C21H30N2O4 — CID 24980876

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C
InChIInChI=1S/C21H30N2O4/c1-13-9-10-17(11-15(13)3)21(26)22-12-19(24)27-16(4)20(25)23-18-8-6-5-7-14(18)2/h9-11,14,16,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyAUXAKYHTMJBNRB-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.66
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 24980876) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID24980876
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C
InChIInChI=1S/C21H30N2O4/c1-13-9-10-17(11-15(13)3)21(26)22-12-19(24)27-16(4)20(25)23-18-8-6-5-7-14(18)2/h9-11,14,16,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyAUXAKYHTMJBNRB-UHFFFAOYSA-N
XLogP2.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 24980876) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is AUXAKYHTMJBNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-13-9-10-17(11-15(13)3)21(26)22-12-19(24)27-16(4)20(25)23-18-8-6-5-7-14(18)2/h9-11,14,16,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 374.48 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 24980876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).