methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate

C19H26ClN3O4 — CID 22510688

IUPACmethyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)N(C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C19H26ClN3O4/c1-12(2)23(15-7-9-22(10-8-15)13(3)24)19(26)21-17-11-14(20)5-6-16(17)18(25)27-4/h5-6,11-12,15H,7-10H2,1-4H3,(H,21,26)
InChIKeyCBUSMYIRNKCWAB-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.38
Rot. Bonds4

About methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate

methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate (PubChem CID 22510688) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate
PubChem CID22510688
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Namemethyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)N(C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C19H26ClN3O4/c1-12(2)23(15-7-9-22(10-8-15)13(3)24)19(26)21-17-11-14(20)5-6-16(17)18(25)27-4/h5-6,11-12,15H,7-10H2,1-4H3,(H,21,26)
InChIKeyCBUSMYIRNKCWAB-UHFFFAOYSA-N
XLogP3.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(2-chlorophenyl)-1-propan-2-ylurea
CID 22510576
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
methyl 4-chloro-2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907513
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
4-chloro-2-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61199543
4-chloro-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 61452738
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649
4-chloro-2-[[cyclopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 61194119
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate (CID 22510688) is methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC(=O)N(C(C)C)C1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate?
The InChIKey is CBUSMYIRNKCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-12(2)23(15-7-9-22(10-8-15)13(3)24)19(26)21-17-11-14(20)5-6-16(17)18(25)27-4/h5-6,11-12,15H,7-10H2,1-4H3,(H,21,26).
What are the key properties of methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate?
methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate has a molecular weight of 395.89 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1-acetylpiperidin-4-yl)-propan-2-ylcarbamoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 22510688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).