ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate

C21H24ClN3O4 — CID 162644459

IUPACethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1)CC(C)(C)O2
InChIInChI=1S/C21H24ClN3O4/c1-4-28-20(27)24-15-9-10-18-16(11-15)17(12-21(2,3)29-18)25-19(26)23-14-7-5-13(22)6-8-14/h5-11,17H,4,12H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyOPZIBXIUYYSJNT-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.33
Rot. Bonds4

About ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate

ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate (PubChem CID 162644459) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
PubChem CID162644459
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Nameethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1)CC(C)(C)O2
InChIInChI=1S/C21H24ClN3O4/c1-4-28-20(27)24-15-9-10-18-16(11-15)17(12-21(2,3)29-18)25-19(26)23-14-7-5-13(22)6-8-14/h5-11,17H,4,12H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyOPZIBXIUYYSJNT-UHFFFAOYSA-N
XLogP5.33
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
The IUPAC name of ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate (CID 162644459) is ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1)CC(C)(C)O2.
What is the InChIKey of ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
The InChIKey is OPZIBXIUYYSJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-4-28-20(27)24-15-9-10-18-16(11-15)17(12-21(2,3)29-18)25-19(26)23-14-7-5-13(22)6-8-14/h5-11,17H,4,12H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate has a molecular weight of 417.89 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate is sourced from PubChem (CID 162644459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).