N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

C17H29IN4O2 — CID 110944029

IUPACN-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)NC(C)CC.I
InChIInChI=1S/C17H28N4O2.HI/c1-5-13(3)21-17(18-6-2)20-11-10-19-16(22)14-8-7-9-15(12-14)23-4;/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,19,22)(H2,18,20,21);1H
InChIKeyNSJZEPFHQREAEJ-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.40
Rot. Bonds8

About N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 110944029) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID110944029
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC NameN-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)NC(C)CC.I
InChIInChI=1S/C17H28N4O2.HI/c1-5-13(3)21-17(18-6-2)20-11-10-19-16(22)14-8-7-9-15(12-14)23-4;/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,19,22)(H2,18,20,21);1H
InChIKeyNSJZEPFHQREAEJ-UHFFFAOYSA-N
XLogP2.40
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111401656
1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110943608
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111125900
N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111017805
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
N-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111416279
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111234908
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 110946152
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111188269

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 110944029) is N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(OC)c1)NC(C)CC.I.
What is the InChIKey of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is NSJZEPFHQREAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-5-13(3)21-17(18-6-2)20-11-10-19-16(22)14-8-7-9-15(12-14)23-4;/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 110944029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).