N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C21H30IN5O — CID 110968809

IUPACN-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCc2ccccn2)cc1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-5-13-24-20(27)18-11-9-17(10-12-18)15-25-21(22-4-2)26-16-19-8-6-7-14-23-19;/h6-12,14H,3-5,13,15-16H2,1-2H3,(H,24,27)(H2,22,25,26);1H
InChIKeyNFSFYMBTJVGSET-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.48
Rot. Bonds9

About N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110968809) has the molecular formula C21H30IN5O and a molecular weight of 495.41 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110968809
Molecular FormulaC21H30IN5O
Molecular Weight495.41 g/mol
Exact Mass495.15
IUPAC NameN-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCc2ccccn2)cc1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-5-13-24-20(27)18-11-9-17(10-12-18)15-25-21(22-4-2)26-16-19-8-6-7-14-23-19;/h6-12,14H,3-5,13,15-16H2,1-2H3,(H,24,27)(H2,22,25,26);1H
InChIKeyNFSFYMBTJVGSET-UHFFFAOYSA-N
XLogP3.48
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.48
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-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111193878
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 110969558
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191579
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110970080
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182321
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 110970081
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191477
N-dodecyl-4-[(pyridin-2-ylmethylamino)methyl]benzamide
CID 174467580
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111191478
N-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110968150

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110968809) is N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(C/N=C(\NCC)NCc2ccccn2)cc1.I.
What is the InChIKey of N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is NFSFYMBTJVGSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.HI/c1-3-5-13-24-20(27)18-11-9-17(10-12-18)15-25-21(22-4-2)26-16-19-8-6-7-14-23-19;/h6-12,14H,3-5,13,15-16H2,1-2H3,(H,24,27)(H2,22,25,26);1H.
What are the key properties of N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110968809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).