[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid

C22H33ClN2O5 — CID 67339533

IUPAC[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C(Cc1ccc(Cl)cc1)C(=O)N(CC(OCC)OCC)C(C)C
InChIInChI=1S/C22H33ClN2O5/c1-6-13-24(22(27)28)19(14-17-9-11-18(23)12-10-17)21(26)25(16(4)5)15-20(29-7-2)30-8-3/h6,9-12,16,19-20H,1,7-8,13-15H2,2-5H3,(H,27,28)
InChIKeyYRNBIKQVAJYZSR-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.05
Rot. Bonds13

About [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid

[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid (PubChem CID 67339533) has the molecular formula C22H33ClN2O5 and a molecular weight of 440.97 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid
PubChem CID67339533
Molecular FormulaC22H33ClN2O5
Molecular Weight440.97 g/mol
Exact Mass440.21
IUPAC Name[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C(Cc1ccc(Cl)cc1)C(=O)N(CC(OCC)OCC)C(C)C
InChIInChI=1S/C22H33ClN2O5/c1-6-13-24(22(27)28)19(14-17-9-11-18(23)12-10-17)21(26)25(16(4)5)15-20(29-7-2)30-8-3/h6,9-12,16,19-20H,1,7-8,13-15H2,2-5H3,(H,27,28)
InChIKeyYRNBIKQVAJYZSR-UHFFFAOYSA-N
XLogP4.05
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid?
The IUPAC name of [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid (CID 67339533) is [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid?
The canonical SMILES for [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)C(Cc1ccc(Cl)cc1)C(=O)N(CC(OCC)OCC)C(C)C.
What is the InChIKey of [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid?
The InChIKey is YRNBIKQVAJYZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O5/c1-6-13-24(22(27)28)19(14-17-9-11-18(23)12-10-17)21(26)25(16(4)5)15-20(29-7-2)30-8-3/h6,9-12,16,19-20H,1,7-8,13-15H2,2-5H3,(H,27,28).
What are the key properties of [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid?
[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid has a molecular weight of 440.97 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 67339533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).