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

C24H40IN5O2 — CID 111576420

IUPACN-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCOC1CCCCCC1.I
InChIInChI=1S/C24H39N5O2.HI/c1-2-25-23(26-14-17-31-22-12-5-3-4-6-13-22)27-19-20-10-9-11-21(18-20)28-24(30)29-15-7-8-16-29;/h9-11,18,22H,2-8,12-17,19H2,1H3,(H,28,30)(H2,25,26,27);1H
InChIKeyYUGDMKXOQLHQSE-UHFFFAOYSA-N
MW557.52 g/mol
LogP4.73
Rot. Bonds8

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

N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111576420) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID111576420
Molecular FormulaC24H40IN5O2
Molecular Weight557.52 g/mol
Exact Mass557.22
IUPAC NameN-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCOC1CCCCCC1.I
InChIInChI=1S/C24H39N5O2.HI/c1-2-25-23(26-14-17-31-22-12-5-3-4-6-13-22)27-19-20-10-9-11-21(18-20)28-24(30)29-15-7-8-16-29;/h9-11,18,22H,2-8,12-17,19H2,1H3,(H,28,30)(H2,25,26,27);1H
InChIKeyYUGDMKXOQLHQSE-UHFFFAOYSA-N
XLogP4.73
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 54.73
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-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111576421
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110976854
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111224063
N-[3-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110979512
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030
N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111373261
N-[3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111397133
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111399611
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111576420) is N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCOC1CCCCCC1.I.
What is the InChIKey of N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is YUGDMKXOQLHQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-2-25-23(26-14-17-31-22-12-5-3-4-6-13-22)27-19-20-10-9-11-21(18-20)28-24(30)29-15-7-8-16-29;/h9-11,18,22H,2-8,12-17,19H2,1H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111576420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).