[2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate

C24H29N3O4 — CID 23820602

IUPAC[2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc(C(C)C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-15(23(29)26-20-13-9-18(25)10-14-20)17-7-11-19(12-8-17)27-24(30)21-5-3-4-6-22(21)31-16(2)28/h3-8,11-12,15,18,20H,9-10,13-14,25H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyMVVVFDYWYFBIRB-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.35
Rot. Bonds6

About [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate

[2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 23820602) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate
PubChem CID23820602
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ccc(C(C)C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-15(23(29)26-20-13-9-18(25)10-14-20)17-7-11-19(12-8-17)27-24(30)21-5-3-4-6-22(21)31-16(2)28/h3-8,11-12,15,18,20H,9-10,13-14,25H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyMVVVFDYWYFBIRB-UHFFFAOYSA-N
XLogP3.35
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
2-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethoxy]-N-phenylbenzamide
CID 9416652
2-propan-2-yloxy-N-[4-[(2-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 17046033
[2-[[4-(dicyclohexylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 18883681
N-(4-acetamidophenyl)-2-propan-2-yloxybenzamide
CID 17045479
N-(4-aminocyclohexyl)-2-pyridin-3-ylpropanamide
CID 119475339
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
N-(4-aminocyclohexyl)-2-(3-chlorophenyl)propanamide;hydrochloride
CID 119478530
2-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
CID 7980906
N-(4-aminocyclohexyl)-2-[(2-methylphenyl)methoxy]benzamide;hydrochloride
CID 119478339
[2-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]phenyl] acetate
CID 7498545

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate (CID 23820602) is [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ccc(C(C)C(=O)NC2CCC(N)CC2)cc1.
What is the InChIKey of [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is MVVVFDYWYFBIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15(23(29)26-20-13-9-18(25)10-14-20)17-7-11-19(12-8-17)27-24(30)21-5-3-4-6-22(21)31-16(2)28/h3-8,11-12,15,18,20H,9-10,13-14,25H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate?
[2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 423.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[1-[(4-aminocyclohexyl)amino]-1-oxopropan-2-yl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 23820602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).