N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C25H36IN5O — CID 111910164

IUPACN-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C25H35N5O.HI/c1-4-19(3)24(31)28-21-11-9-10-20(16-21)17-27-25(26-5-2)29-22-14-15-30(18-22)23-12-7-6-8-13-23;/h6-13,16,19,22H,4-5,14-15,17-18H2,1-3H3,(H,28,31)(H2,26,27,29);1H
InChIKeyKHVXPOIALWBDSI-UHFFFAOYSA-N
MW549.50 g/mol
LogP4.62
Rot. Bonds8

About N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 111910164) has the molecular formula C25H36IN5O and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
PubChem CID111910164
Molecular FormulaC25H36IN5O
Molecular Weight549.50 g/mol
Exact Mass549.20
IUPAC NameN-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C25H35N5O.HI/c1-4-19(3)24(31)28-21-11-9-10-20(16-21)17-27-25(26-5-2)29-22-14-15-30(18-22)23-12-7-6-8-13-23;/h6-13,16,19,22H,4-5,14-15,17-18H2,1-3H3,(H,28,31)(H2,26,27,29);1H
InChIKeyKHVXPOIALWBDSI-UHFFFAOYSA-N
XLogP4.62
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 54.62
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-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111910340
2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111909062
2-(dimethylamino)-N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111909883
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
N-[3-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111924349
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910714
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909198
N-cyclopropyl-2-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111909545

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 111910164) is N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The InChIKey is KHVXPOIALWBDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O.HI/c1-4-19(3)24(31)28-21-11-9-10-20(16-21)17-27-25(26-5-2)29-22-14-15-30(18-22)23-12-7-6-8-13-23;/h6-13,16,19,22H,4-5,14-15,17-18H2,1-3H3,(H,28,31)(H2,26,27,29);1H.
What are the key properties of N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 111910164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).