N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C21H28IN5O — CID 111076617

IUPACN-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCc1ccccc1
InChIInChI=1S/C21H27N5O.HI/c22-20(23-12-11-17-7-2-1-3-8-17)24-16-18-9-6-10-19(15-18)25-21(27)26-13-4-5-14-26;/h1-3,6-10,15H,4-5,11-14,16H2,(H,25,27)(H3,22,23,24);1H
InChIKeyYSXZCZXGQNMFIV-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.58
Rot. Bonds6

About N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111076617) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID111076617
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC NameN-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCc1ccccc1
InChIInChI=1S/C21H27N5O.HI/c22-20(23-12-11-17-7-2-1-3-8-17)24-16-18-9-6-10-19(15-18)25-21(27)26-13-4-5-14-26;/h1-3,6-10,15H,4-5,11-14,16H2,(H,25,27)(H3,22,23,24);1H
InChIKeyYSXZCZXGQNMFIV-UHFFFAOYSA-N
XLogP3.58
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076600
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111054305
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076682
1-N-phenyl-4-N-(2-phenylethyl)piperidine-1,4-dicarboxamide
CID 3222789
N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111948564
2-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-(2-phenylethyl)guanidine
CID 111031798
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111076617) is N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCc1ccccc1.
What is the InChIKey of N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is YSXZCZXGQNMFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c22-20(23-12-11-17-7-2-1-3-8-17)24-16-18-9-6-10-19(15-18)25-21(27)26-13-4-5-14-26;/h1-3,6-10,15H,4-5,11-14,16H2,(H,25,27)(H3,22,23,24);1H.
What are the key properties of N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111076617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).