N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide

C22H29IN4O — CID 111094094

IUPACN-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide
SMILESI.O=C(NCCC/N=C(/Nc1ccccc1)N1CCCCC1)c1ccccc1
InChIInChI=1S/C22H28N4O.HI/c27-21(19-11-4-1-5-12-19)23-15-10-16-24-22(26-17-8-3-9-18-26)25-20-13-6-2-7-14-20;/h1-2,4-7,11-14H,3,8-10,15-18H2,(H,23,27)(H,24,25);1H
InChIKeyYEEKUVCTXJDUGK-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.38
Rot. Bonds6

About N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide

N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 111094094) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID111094094
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC NameN-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide
SMILESI.O=C(NCCC/N=C(/Nc1ccccc1)N1CCCCC1)c1ccccc1
InChIInChI=1S/C22H28N4O.HI/c27-21(19-11-4-1-5-12-19)23-15-10-16-24-22(26-17-8-3-9-18-26)25-20-13-6-2-7-14-20;/h1-2,4-7,11-14H,3,8-10,15-18H2,(H,23,27)(H,24,25);1H
InChIKeyYEEKUVCTXJDUGK-UHFFFAOYSA-N
XLogP4.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-[[anilino(piperidin-1-yl)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111061692
N-phenyl-N'-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111059786
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111032173
3-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071160
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032085
N'-[3-(2-hydroxyethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 110018572
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 111057213
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661
N'-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111806060
N'-[3-(cyclopropylmethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 111035250
N-phenyl-N'-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide
CID 111097205

Frequently Asked Questions

What is the IUPAC name of N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide (CID 111094094) is N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide is I.O=C(NCCC/N=C(/Nc1ccccc1)N1CCCCC1)c1ccccc1.
What is the InChIKey of N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is YEEKUVCTXJDUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c27-21(19-11-4-1-5-12-19)23-15-10-16-24-22(26-17-8-3-9-18-26)25-20-13-6-2-7-14-20;/h1-2,4-7,11-14H,3,8-10,15-18H2,(H,23,27)(H,24,25);1H.
What are the key properties of N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide?
N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111094094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).