1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea

C21H24ClN5O4 — CID 10343499

IUPAC1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea
SMILESCCCN(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C21H24ClN5O4/c1-2-11-27(25-20(29)23-16-5-3-15(22)4-6-16)21(30)24-17-7-9-18(10-8-17)26-12-13-31-14-19(26)28/h3-10H,2,11-14H2,1H3,(H,24,30)(H2,23,25,29)
InChIKeyVQNFUUSMDYZPEF-UHFFFAOYSA-N
MW445.91 g/mol
LogP3.68
Rot. Bonds5

About 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea

1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea (PubChem CID 10343499) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea
PubChem CID10343499
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea
SMILESCCCN(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C21H24ClN5O4/c1-2-11-27(25-20(29)23-16-5-3-15(22)4-6-16)21(30)24-17-7-9-18(10-8-17)26-12-13-31-14-19(26)28/h3-10H,2,11-14H2,1H3,(H,24,30)(H2,23,25,29)
InChIKeyVQNFUUSMDYZPEF-UHFFFAOYSA-N
XLogP3.68
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
The IUPAC name of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea (CID 10343499) is 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
The canonical SMILES for 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea is CCCN(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
The InChIKey is VQNFUUSMDYZPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c1-2-11-27(25-20(29)23-16-5-3-15(22)4-6-16)21(30)24-17-7-9-18(10-8-17)26-12-13-31-14-19(26)28/h3-10H,2,11-14H2,1H3,(H,24,30)(H2,23,25,29).
What are the key properties of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea?
1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea has a molecular weight of 445.91 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(3-oxomorpholin-4-yl)phenyl]-1-propylurea is sourced from PubChem (CID 10343499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).