1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea

C33H47N3O — CID 142115288

IUPAC1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea
SMILESC/C(NC(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)(C)C)cc1)=C(\C=C/C=C/C(C)C)C(C)C
InChIInChI=1S/C33H47N3O/c1-24(2)13-11-12-14-31(25(3)4)26(5)34-32(37)36(23-27-15-19-29(20-16-27)35(9)10)30-21-17-28(18-22-30)33(6,7)8/h11-22,24-25H,23H2,1-10H3,(H,34,37)/b13-11+,14-12-,31-26-
InChIKeyFYTATGTYKVTBHW-DAIJGSJKSA-N
MW501.76 g/mol
LogP8.46
Rot. Bonds9

About 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea

1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea (PubChem CID 142115288) has the molecular formula C33H47N3O and a molecular weight of 501.76 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea
PubChem CID142115288
Molecular FormulaC33H47N3O
Molecular Weight501.76 g/mol
Exact Mass501.37
IUPAC Name1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea
SMILESC/C(NC(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)(C)C)cc1)=C(\C=C/C=C/C(C)C)C(C)C
InChIInChI=1S/C33H47N3O/c1-24(2)13-11-12-14-31(25(3)4)26(5)34-32(37)36(23-27-15-19-29(20-16-27)35(9)10)30-21-17-28(18-22-30)33(6,7)8/h11-22,24-25H,23H2,1-10H3,(H,34,37)/b13-11+,14-12-,31-26-
InChIKeyFYTATGTYKVTBHW-DAIJGSJKSA-N
XLogP8.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea (CID 142115288) is 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea is C/C(NC(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)(C)C)cc1)=C(\C=C/C=C/C(C)C)C(C)C.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea?
The InChIKey is FYTATGTYKVTBHW-DAIJGSJKSA-N. The full InChI is InChI=1S/C33H47N3O/c1-24(2)13-11-12-14-31(25(3)4)26(5)34-32(37)36(23-27-15-19-29(20-16-27)35(9)10)30-21-17-28(18-22-30)33(6,7)8/h11-22,24-25H,23H2,1-10H3,(H,34,37)/b13-11+,14-12-,31-26-.
What are the key properties of 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea?
1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea has a molecular weight of 501.76 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-3-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]urea is sourced from PubChem (CID 142115288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).