N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C18H22IN5O — CID 119118321

IUPACN-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)Nc1ccccn1
InChIInChI=1S/C18H21N5O.HI/c19-18(23-16-9-1-2-10-20-16)21-12-13-5-3-8-15(11-13)22-17(24)14-6-4-7-14;/h1-3,5,8-11,14H,4,6-7,12H2,(H,22,24)(H3,19,20,21,23);1H
InChIKeyKSCHJCQAPJZFEJ-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.37
Rot. Bonds5

About N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 119118321) has the molecular formula C18H22IN5O and a molecular weight of 451.31 g/mol. Its IUPAC name is N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID119118321
Molecular FormulaC18H22IN5O
Molecular Weight451.31 g/mol
Exact Mass451.09
IUPAC NameN-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)Nc1ccccn1
InChIInChI=1S/C18H21N5O.HI/c19-18(23-16-9-1-2-10-20-16)21-12-13-5-3-8-15(11-13)22-17(24)14-6-4-7-14;/h1-3,5,8-11,14H,4,6-7,12H2,(H,22,24)(H3,19,20,21,23);1H
InChIKeyKSCHJCQAPJZFEJ-UHFFFAOYSA-N
XLogP3.37
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.37
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-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110926046
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
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-(6-methylheptan-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046840
2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119118514
N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111074088
N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110030433
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 119120696
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075141
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 119118321) is N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)Nc1ccccn1.
What is the InChIKey of N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is KSCHJCQAPJZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.HI/c19-18(23-16-9-1-2-10-20-16)21-12-13-5-3-8-15(11-13)22-17(24)14-6-4-7-14;/h1-3,5,8-11,14H,4,6-7,12H2,(H,22,24)(H3,19,20,21,23);1H.
What are the key properties of N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 451.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 119118321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).