N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

C18H31IN4O2 — CID 111158408

IUPACN-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCCCN(C)/C(=N/CCNC(=O)c1cccc(OC)c1)NCC.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-7-13-22(3)18(19-6-2)21-12-11-20-17(23)15-9-8-10-16(14-15)24-4;/h8-10,14H,5-7,11-13H2,1-4H3,(H,19,21)(H,20,23);1H
InChIKeyHZNWIFUIQHUESN-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.74
Rot. Bonds9

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

N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111158408) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID111158408
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC NameN-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCCCN(C)/C(=N/CCNC(=O)c1cccc(OC)c1)NCC.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-7-13-22(3)18(19-6-2)21-12-11-20-17(23)15-9-8-10-16(14-15)24-4;/h8-10,14H,5-7,11-13H2,1-4H3,(H,19,21)(H,20,23);1H
InChIKeyHZNWIFUIQHUESN-UHFFFAOYSA-N
XLogP2.74
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 109496462
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111272396
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111288398
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111158080
3-methoxy-N-tridecylbenzamide
CID 139819898
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide
CID 111043016
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111158408) is N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCCCN(C)/C(=N/CCNC(=O)c1cccc(OC)c1)NCC.I.
What is the InChIKey of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is HZNWIFUIQHUESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-7-13-22(3)18(19-6-2)21-12-11-20-17(23)15-9-8-10-16(14-15)24-4;/h8-10,14H,5-7,11-13H2,1-4H3,(H,19,21)(H,20,23);1H.
What are the key properties of N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111158408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).