N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide

C17H28BrIN4O2 — CID 111234464

IUPACN-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(Br)cc1C)NC(C)COC.I
InChIInChI=1S/C17H27BrN4O2.HI/c1-5-19-17(21-13(3)11-24-4)20-9-8-16(23)22-15-7-6-14(18)10-12(15)2;/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeySVXBXHYFESBVRU-UHFFFAOYSA-N
MW527.25 g/mol
LogP3.29
Rot. Bonds8

About N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide

N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide (PubChem CID 111234464) has the molecular formula C17H28BrIN4O2 and a molecular weight of 527.25 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide
PubChem CID111234464
Molecular FormulaC17H28BrIN4O2
Molecular Weight527.25 g/mol
Exact Mass526.04
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(Br)cc1C)NC(C)COC.I
InChIInChI=1S/C17H27BrN4O2.HI/c1-5-19-17(21-13(3)11-24-4)20-9-8-16(23)22-15-7-6-14(18)10-12(15)2;/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeySVXBXHYFESBVRU-UHFFFAOYSA-N
XLogP3.29
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111406807
3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111237589
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111236631
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236042
N-ethyl-3-[[hydrazinyl-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide
CID 104888345
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
N-[4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111237363
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide (CID 111234464) is N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1ccc(Br)cc1C)NC(C)COC.I.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
The InChIKey is SVXBXHYFESBVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2.HI/c1-5-19-17(21-13(3)11-24-4)20-9-8-16(23)22-15-7-6-14(18)10-12(15)2;/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide?
N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide has a molecular weight of 527.25 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111234464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).