N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

C24H34IN5O2 — CID 111923734

IUPACN-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C24H33N5O2.HI/c1-4-25-24(27-14-13-26-23(30)19-6-5-7-22(16-19)31-3)28-20-12-15-29(17-20)21-10-8-18(2)9-11-21;/h5-11,16,20H,4,12-15,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H
InChIKeyXPNPLILWBDDGMZ-UHFFFAOYSA-N
MW551.47 g/mol
LogP3.19
Rot. Bonds8

About N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111923734) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID111923734
Molecular FormulaC24H34IN5O2
Molecular Weight551.47 g/mol
Exact Mass551.18
IUPAC NameN-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C24H33N5O2.HI/c1-4-25-24(27-14-13-26-23(30)19-6-5-7-22(16-19)31-3)28-20-12-15-29(17-20)21-10-8-18(2)9-11-21;/h5-11,16,20H,4,12-15,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H
InChIKeyXPNPLILWBDDGMZ-UHFFFAOYSA-N
XLogP3.19
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111017805
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111924177
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111994847
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111996415
3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide
CID 111924083
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
N-ethyl-3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923467
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111995426
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111923768
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111923734) is N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(OC)c1)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is XPNPLILWBDDGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-4-25-24(27-14-13-26-23(30)19-6-5-7-22(16-19)31-3)28-20-12-15-29(17-20)21-10-8-18(2)9-11-21;/h5-11,16,20H,4,12-15,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H.
What are the key properties of N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111923734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).