3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride

C26H38ClN5O2 — CID 134139565

IUPAC3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride
SMILESCC(C)(C)c1cc(C(=O)NCc2ccc(C(=O)NCCN=C(N)N)cc2)cc(C(C)(C)C)c1.Cl
InChIInChI=1S/C26H37N5O2.ClH/c1-25(2,3)20-13-19(14-21(15-20)26(4,5)6)23(33)31-16-17-7-9-18(10-8-17)22(32)29-11-12-30-24(27)28;/h7-10,13-15H,11-12,16H2,1-6H3,(H,29,32)(H,31,33)(H4,27,28,30);1H
InChIKeyAQUQQKVVRNSYRC-UHFFFAOYSA-N
MW488.08 g/mol
LogP3.64
Rot. Bonds7

About 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride

3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride (PubChem CID 134139565) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride
PubChem CID134139565
Molecular FormulaC26H38ClN5O2
Molecular Weight488.08 g/mol
Exact Mass487.27
IUPAC Name3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride
SMILESCC(C)(C)c1cc(C(=O)NCc2ccc(C(=O)NCCN=C(N)N)cc2)cc(C(C)(C)C)c1.Cl
InChIInChI=1S/C26H37N5O2.ClH/c1-25(2,3)20-13-19(14-21(15-20)26(4,5)6)23(33)31-16-17-7-9-18(10-8-17)22(32)29-11-12-30-24(27)28;/h7-10,13-15H,11-12,16H2,1-6H3,(H,29,32)(H,31,33)(H4,27,28,30);1H
InChIKeyAQUQQKVVRNSYRC-UHFFFAOYSA-N
XLogP3.64
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride?
The IUPAC name of 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride (CID 134139565) is 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride?
The canonical SMILES for 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride is CC(C)(C)c1cc(C(=O)NCc2ccc(C(=O)NCCN=C(N)N)cc2)cc(C(C)(C)C)c1.Cl.
What is the InChIKey of 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride?
The InChIKey is AQUQQKVVRNSYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2.ClH/c1-25(2,3)20-13-19(14-21(15-20)26(4,5)6)23(33)31-16-17-7-9-18(10-8-17)22(32)29-11-12-30-24(27)28;/h7-10,13-15H,11-12,16H2,1-6H3,(H,29,32)(H,31,33)(H4,27,28,30);1H.
What are the key properties of 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride?
3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride has a molecular weight of 488.08 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 134139565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).