N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide

C27H34N4O — CID 6341768

IUPACN-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C2/C3CN4CCN(C3)CC2(Cc2ccccc2)C4)cc1
InChIInChI=1S/C27H34N4O/c1-26(2,3)23-11-9-21(10-12-23)25(32)29-28-24-22-16-30-13-14-31(17-22)19-27(24,18-30)15-20-7-5-4-6-8-20/h4-12,22H,13-19H2,1-3H3,(H,29,32)/b28-24-
InChIKeyOXKGBMIXKFDFQS-COOPMVRXSA-N
MW430.60 g/mol
LogP3.56
Rot. Bonds4

About N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide

N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide (PubChem CID 6341768) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide
PubChem CID6341768
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC NameN-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C2/C3CN4CCN(C3)CC2(Cc2ccccc2)C4)cc1
InChIInChI=1S/C27H34N4O/c1-26(2,3)23-11-9-21(10-12-23)25(32)29-28-24-22-16-30-13-14-31(17-22)19-27(24,18-30)15-20-7-5-4-6-8-20/h4-12,22H,13-19H2,1-3H3,(H,29,32)/b28-24-
InChIKeyOXKGBMIXKFDFQS-COOPMVRXSA-N
XLogP3.56
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide?
The IUPAC name of N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide (CID 6341768) is N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide?
The canonical SMILES for N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N/N=C2/C3CN4CCN(C3)CC2(Cc2ccccc2)C4)cc1.
What is the InChIKey of N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide?
The InChIKey is OXKGBMIXKFDFQS-COOPMVRXSA-N. The full InChI is InChI=1S/C27H34N4O/c1-26(2,3)23-11-9-21(10-12-23)25(32)29-28-24-22-16-30-13-14-31(17-22)19-27(24,18-30)15-20-7-5-4-6-8-20/h4-12,22H,13-19H2,1-3H3,(H,29,32)/b28-24-.
What are the key properties of N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide?
N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide has a molecular weight of 430.60 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-4-tert-butylbenzamide is sourced from PubChem (CID 6341768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).