4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide

C20H24N4O — CID 111720979

IUPAC4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C20H24N4O/c1-22-19(25)16-11-9-14(10-12-16)13-23-20(21)24-18-8-4-6-15-5-2-3-7-17(15)18/h4,6,8-12H,2-3,5,7,13H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyVZEKKFAPDXWVCK-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.85
Rot. Bonds4

About 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide

4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111720979) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111720979
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C20H24N4O/c1-22-19(25)16-11-9-14(10-12-16)13-23-20(21)24-18-8-4-6-15-5-2-3-7-17(15)18/h4,6,8-12H,2-3,5,7,13H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyVZEKKFAPDXWVCK-UHFFFAOYSA-N
XLogP2.85
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.85
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

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-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
2-[(4-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721211
3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide
CID 111721703
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721156
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720985
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721212
2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721412
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 111720979) is 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1.
What is the InChIKey of 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is VZEKKFAPDXWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-22-19(25)16-11-9-14(10-12-16)13-23-20(21)24-18-8-4-6-15-5-2-3-7-17(15)18/h4,6,8-12H,2-3,5,7,13H2,1H3,(H,22,25)(H3,21,23,24).
What are the key properties of 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide?
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 336.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111720979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).