N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

C18H27IN4O — CID 110030433

IUPACN-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCN(/C(N)=N/Cc1cccc(NC(=O)C2CCCC2)c1)C1CC1.I
InChIInChI=1S/C18H26N4O.HI/c1-22(16-9-10-16)18(19)20-12-13-5-4-8-15(11-13)21-17(23)14-6-2-3-7-14;/h4-5,8,11,14,16H,2-3,6-7,9-10,12H2,1H3,(H2,19,20)(H,21,23);1H
InChIKeyCPKDIQXOMOZHAE-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.34
Rot. Bonds5

About N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 110030433) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID110030433
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC NameN-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCN(/C(N)=N/Cc1cccc(NC(=O)C2CCCC2)c1)C1CC1.I
InChIInChI=1S/C18H26N4O.HI/c1-22(16-9-10-16)18(19)20-12-13-5-4-8-15(11-13)21-17(23)14-6-2-3-7-14;/h4-5,8,11,14,16H,2-3,6-7,9-10,12H2,1H3,(H2,19,20)(H,21,23);1H
InChIKeyCPKDIQXOMOZHAE-UHFFFAOYSA-N
XLogP3.34
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

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CID 110926046
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CID 111046818
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826
N-[3-[[[amino(propylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046823
N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111075180
N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111074088
1-cyclopropyl-1-methyl-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 110030871
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075141
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
N-[3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046840
N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 119118321
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 110030433) is N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is CN(/C(N)=N/Cc1cccc(NC(=O)C2CCCC2)c1)C1CC1.I.
What is the InChIKey of N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is CPKDIQXOMOZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c1-22(16-9-10-16)18(19)20-12-13-5-4-8-15(11-13)21-17(23)14-6-2-3-7-14;/h4-5,8,11,14,16H,2-3,6-7,9-10,12H2,1H3,(H2,19,20)(H,21,23);1H.
What are the key properties of N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 110030433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).