4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide

C18H27IN4O — CID 111721234

IUPAC4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESI.N/C(=N\CCCC(=O)NC1CC1)Nc1cccc2c1CCCC2
InChIInChI=1S/C18H26N4O.HI/c19-18(20-12-4-9-17(23)21-14-10-11-14)22-16-8-3-6-13-5-1-2-7-15(13)16;/h3,6,8,14H,1-2,4-5,7,9-12H2,(H,21,23)(H3,19,20,22);1H
InChIKeyYSBHSWDSACBMSJ-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.97
Rot. Bonds6

About 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111721234) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111721234
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESI.N/C(=N\CCCC(=O)NC1CC1)Nc1cccc2c1CCCC2
InChIInChI=1S/C18H26N4O.HI/c19-18(20-12-4-9-17(23)21-14-10-11-14)22-16-8-3-6-13-5-1-2-7-15(13)16;/h3,6,8,14H,1-2,4-5,7,9-12H2,(H,21,23)(H3,19,20,22);1H
InChIKeyYSBHSWDSACBMSJ-UHFFFAOYSA-N
XLogP2.97
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclopentyloxypropyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721559
2-[3-(dimethylamino)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720610
2-pent-3-enyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111813693
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066143
3-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111721263
2-(5-methoxypentyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721526
2-[3-(2-methylpropoxy)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720784
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720592
2-(3-anilinopropyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721533
2-(3-morpholin-4-ylpropyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720602
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720856

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111721234) is 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide is I.N/C(=N\CCCC(=O)NC1CC1)Nc1cccc2c1CCCC2.
What is the InChIKey of 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is YSBHSWDSACBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c19-18(20-12-4-9-17(23)21-14-10-11-14)22-16-8-3-6-13-5-1-2-7-15(13)16;/h3,6,8,14H,1-2,4-5,7,9-12H2,(H,21,23)(H3,19,20,22);1H.
What are the key properties of 4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.97, 6 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]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111721234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).