1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea

C22H23N3O — CID 86864386

IUPAC1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C22H23N3O/c1-2-11-25(16-19-6-3-5-17(12-19)14-23)22(26)24-15-18-9-10-20-7-4-8-21(20)13-18/h2-3,5-6,9-10,12-13H,1,4,7-8,11,15-16H2,(H,24,26)
InChIKeyQQMBPRQKMJHZCN-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.94
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea

1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea (PubChem CID 86864386) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
PubChem CID86864386
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C22H23N3O/c1-2-11-25(16-19-6-3-5-17(12-19)14-23)22(26)24-15-18-9-10-20-7-4-8-21(20)13-18/h2-3,5-6,9-10,12-13H,1,4,7-8,11,15-16H2,(H,24,26)
InChIKeyQQMBPRQKMJHZCN-UHFFFAOYSA-N
XLogP3.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea (CID 86864386) is 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea is C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1ccc2c(c1)CCC2.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea?
The InChIKey is QQMBPRQKMJHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-11-25(16-19-6-3-5-17(12-19)14-23)22(26)24-15-18-9-10-20-7-4-8-21(20)13-18/h2-3,5-6,9-10,12-13H,1,4,7-8,11,15-16H2,(H,24,26).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea?
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea has a molecular weight of 345.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea is sourced from PubChem (CID 86864386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).