1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea

C29H34N4O — CID 88571602

IUPAC1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea
SMILESC=c1cccc(NC(=O)N[C@@H]2CCc3cc(C(C)(C)C)ccc32)/c1=C/N(N)Cc1ccccc1
InChIInChI=1S/C29H34N4O/c1-20-9-8-12-26(25(20)19-33(30)18-21-10-6-5-7-11-21)31-28(34)32-27-16-13-22-17-23(29(2,3)4)14-15-24(22)27/h5-12,14-15,17,19,27H,1,13,16,18,30H2,2-4H3,(H2,31,32,34)/b25-19+/t27-/m1/s1
InChIKeySQCWOPACOJWZGP-BSGTYYGESA-N
MW454.62 g/mol
LogP4.32
Rot. Bonds5

About 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea

1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 88571602) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID88571602
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea
SMILESC=c1cccc(NC(=O)N[C@@H]2CCc3cc(C(C)(C)C)ccc32)/c1=C/N(N)Cc1ccccc1
InChIInChI=1S/C29H34N4O/c1-20-9-8-12-26(25(20)19-33(30)18-21-10-6-5-7-11-21)31-28(34)32-27-16-13-22-17-23(29(2,3)4)14-15-24(22)27/h5-12,14-15,17,19,27H,1,13,16,18,30H2,2-4H3,(H2,31,32,34)/b25-19+/t27-/m1/s1
InChIKeySQCWOPACOJWZGP-BSGTYYGESA-N
XLogP4.32
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea (CID 88571602) is 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea is C=c1cccc(NC(=O)N[C@@H]2CCc3cc(C(C)(C)C)ccc32)/c1=C/N(N)Cc1ccccc1.
What is the InChIKey of 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is SQCWOPACOJWZGP-BSGTYYGESA-N. The full InChI is InChI=1S/C29H34N4O/c1-20-9-8-12-26(25(20)19-33(30)18-21-10-6-5-7-11-21)31-28(34)32-27-16-13-22-17-23(29(2,3)4)14-15-24(22)27/h5-12,14-15,17,19,27H,1,13,16,18,30H2,2-4H3,(H2,31,32,34)/b25-19+/t27-/m1/s1.
What are the key properties of 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea?
1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 454.62 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6E)-6-[[amino(benzyl)amino]methylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 88571602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).