2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide

C14H22BrIN4O — CID 111093213

IUPAC2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
SMILESCc1ccc(Br)cc1NC(=O)C/N=C(\N)NCC(C)C.I
InChIInChI=1S/C14H21BrN4O.HI/c1-9(2)7-17-14(16)18-8-13(20)19-12-6-11(15)5-4-10(12)3;/h4-6,9H,7-8H2,1-3H3,(H,19,20)(H3,16,17,18);1H
InChIKeySYFYVPAYBOLSFF-UHFFFAOYSA-N
MW469.17 g/mol
LogP2.87
Rot. Bonds5

About 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide

2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide (PubChem CID 111093213) has the molecular formula C14H22BrIN4O and a molecular weight of 469.17 g/mol. Its IUPAC name is 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
PubChem CID111093213
Molecular FormulaC14H22BrIN4O
Molecular Weight469.17 g/mol
Exact Mass468.00
IUPAC Name2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
SMILESCc1ccc(Br)cc1NC(=O)C/N=C(\N)NCC(C)C.I
InChIInChI=1S/C14H21BrN4O.HI/c1-9(2)7-17-14(16)18-8-13(20)19-12-6-11(15)5-4-10(12)3;/h4-6,9H,7-8H2,1-3H3,(H,19,20)(H3,16,17,18);1H
InChIKeySYFYVPAYBOLSFF-UHFFFAOYSA-N
XLogP2.87
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.17
LogP ≤ 52.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089284
(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
CID 119764254
1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 115583610
N-(5-bromo-2-methylphenyl)-2-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
CID 110965742
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 111848758
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111713186
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
CID 111094253
N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119762963

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide (CID 111093213) is 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide is Cc1ccc(Br)cc1NC(=O)C/N=C(\N)NCC(C)C.I.
What is the InChIKey of 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide?
The InChIKey is SYFYVPAYBOLSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O.HI/c1-9(2)7-17-14(16)18-8-13(20)19-12-6-11(15)5-4-10(12)3;/h4-6,9H,7-8H2,1-3H3,(H,19,20)(H3,16,17,18);1H.
What are the key properties of 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide?
2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide has a molecular weight of 469.17 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111093213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).