methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate

C18H28IN3O2 — CID 144575420

IUPACmethyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate
SMILESCCC(CCNc1ncc(I)cc1C(=O)OC)NC1CCCCC1
InChIInChI=1S/C18H28IN3O2/c1-3-14(22-15-7-5-4-6-8-15)9-10-20-17-16(18(23)24-2)11-13(19)12-21-17/h11-12,14-15,22H,3-10H2,1-2H3,(H,20,21)
InChIKeyMPTMGIQUBGCXKL-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.98
Rot. Bonds8

About methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate

methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate (PubChem CID 144575420) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate
PubChem CID144575420
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Namemethyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate
SMILESCCC(CCNc1ncc(I)cc1C(=O)OC)NC1CCCCC1
InChIInChI=1S/C18H28IN3O2/c1-3-14(22-15-7-5-4-6-8-15)9-10-20-17-16(18(23)24-2)11-13(19)12-21-17/h11-12,14-15,22H,3-10H2,1-2H3,(H,20,21)
InChIKeyMPTMGIQUBGCXKL-UHFFFAOYSA-N
XLogP3.98
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate
CID 139324449
methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
CID 144576044
N-(1-aminoethylidene)-5-bromo-2-[3-(cyclohexylamino)pentylamino]pyridine-3-carboxamide
CID 139324712
[2-[[(3R)-3-(cyclohexylamino)pentyl]amino]-5-methyl-3-pyridinyl]-(methylamino)methanol
CID 144575960
methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
CID 139324896
methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate
CID 139324379
2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 147998906
methyl 5-chloro-2-(propylamino)pyridine-3-carboxylate
CID 19791897
5-bromo-N-cycloheptyl-2-(propylamino)pyridine-3-carboxamide
CID 63501657
3-N-cyclohexyl-1-N-[3-(5-methylpyrazin-2-yl)quinolin-2-yl]pentane-1,3-diamine
CID 123962845
3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol
CID 144575555
1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone
CID 139324426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate (CID 144575420) is methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate is CCC(CCNc1ncc(I)cc1C(=O)OC)NC1CCCCC1.
What is the InChIKey of methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate?
The InChIKey is MPTMGIQUBGCXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28IN3O2/c1-3-14(22-15-7-5-4-6-8-15)9-10-20-17-16(18(23)24-2)11-13(19)12-21-17/h11-12,14-15,22H,3-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate?
methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate has a molecular weight of 445.35 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate is sourced from PubChem (CID 144575420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).