N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide

C31H34N4O — CID 20647313

IUPACN-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CN=C(N)N)c2)C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H34N4O/c1-31(2,3)26-16-14-22(15-17-26)20-35(21-24-9-6-8-23(18-24)19-34-30(32)33)29(36)28-13-7-11-25-10-4-5-12-27(25)28/h4-18H,19-21H2,1-3H3,(H4,32,33,34)
InChIKeyVLCNBXDELKIWRQ-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.75
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide (PubChem CID 20647313) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide
PubChem CID20647313
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CN=C(N)N)c2)C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H34N4O/c1-31(2,3)26-16-14-22(15-17-26)20-35(21-24-9-6-8-23(18-24)19-34-30(32)33)29(36)28-13-7-11-25-10-4-5-12-27(25)28/h4-18H,19-21H2,1-3H3,(H4,32,33,34)
InChIKeyVLCNBXDELKIWRQ-UHFFFAOYSA-N
XLogP5.75
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide (CID 20647313) is N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide is CC(C)(C)c1ccc(CN(Cc2cccc(CN=C(N)N)c2)C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide?
The InChIKey is VLCNBXDELKIWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O/c1-31(2,3)26-16-14-22(15-17-26)20-35(21-24-9-6-8-23(18-24)19-34-30(32)33)29(36)28-13-7-11-25-10-4-5-12-27(25)28/h4-18H,19-21H2,1-3H3,(H4,32,33,34).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide has a molecular weight of 478.64 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[[3-[(diaminomethylideneamino)methyl]phenyl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 20647313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).