N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide

C22H40IN5O2 — CID 110033782

IUPACN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)OCCCCN/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1.I
InChIInChI=1S/C22H39N5O2.HI/c1-19(2)29-17-10-9-14-23-22(25-18-21(28)26(3)4)24-15-11-16-27(5)20-12-7-6-8-13-20;/h6-8,12-13,19H,9-11,14-18H2,1-5H3,(H2,23,24,25);1H
InChIKeySFJXOOUTTJIEFL-UHFFFAOYSA-N
MW533.50 g/mol
LogP2.96
Rot. Bonds13

About N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110033782) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110033782
Molecular FormulaC22H40IN5O2
Molecular Weight533.50 g/mol
Exact Mass533.22
IUPAC NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)OCCCCN/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1.I
InChIInChI=1S/C22H39N5O2.HI/c1-19(2)29-17-10-9-14-23-22(25-18-21(28)26(3)4)24-15-11-16-27(5)20-12-7-6-8-13-20;/h6-8,12-13,19H,9-11,14-18H2,1-5H3,(H2,23,24,25);1H
InChIKeySFJXOOUTTJIEFL-UHFFFAOYSA-N
XLogP2.96
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110035262
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048709
N,N-dimethyl-2-[[(2-methylpropylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide
CID 110034777
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111366460
2-[[(cyclopent-3-en-1-ylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047193
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
CID 110047628
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide
CID 110035761
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110045846

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide (CID 110033782) is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide is CC(C)OCCCCN/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SFJXOOUTTJIEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-19(2)29-17-10-9-14-23-22(25-18-21(28)26(3)4)24-15-11-16-27(5)20-12-7-6-8-13-20;/h6-8,12-13,19H,9-11,14-18H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).