3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide

C23H30N4O — CID 111721703

IUPAC3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1cccc(C/N=C(\N)Nc2cccc3c2CCCC3)c1
InChIInChI=1S/C23H30N4O/c1-23(2,3)27-21(28)18-11-6-8-16(14-18)15-25-22(24)26-20-13-7-10-17-9-4-5-12-19(17)20/h6-8,10-11,13-14H,4-5,9,12,15H2,1-3H3,(H,27,28)(H3,24,25,26)
InChIKeyAXBHHQCIKUAFKD-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.02
Rot. Bonds4

About 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide

3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide (PubChem CID 111721703) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide
PubChem CID111721703
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1cccc(C/N=C(\N)Nc2cccc3c2CCCC3)c1
InChIInChI=1S/C23H30N4O/c1-23(2,3)27-21(28)18-11-6-8-16(14-18)15-25-22(24)26-20-13-7-10-17-9-4-5-12-19(17)20/h6-8,10-11,13-14H,4-5,9,12,15H2,1-3H3,(H,27,28)(H3,24,25,26)
InChIKeyAXBHHQCIKUAFKD-UHFFFAOYSA-N
XLogP4.02
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.02
H-Bond Donors ≤ 53
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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Related Compounds

4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721156
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721212
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[(4-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721211
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720763
2-[[4-(dimethylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720749
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721522
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide?
The IUPAC name of 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide (CID 111721703) is 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide.
What is the SMILES notation for 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide?
The canonical SMILES for 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1cccc(C/N=C(\N)Nc2cccc3c2CCCC3)c1.
What is the InChIKey of 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide?
The InChIKey is AXBHHQCIKUAFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-23(2,3)27-21(28)18-11-6-8-16(14-18)15-25-22(24)26-20-13-7-10-17-9-4-5-12-19(17)20/h6-8,10-11,13-14H,4-5,9,12,15H2,1-3H3,(H,27,28)(H3,24,25,26).
What are the key properties of 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide?
3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide has a molecular weight of 378.52 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide is sourced from PubChem (CID 111721703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).