N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C18H33IN6O2 — CID 110047999

IUPACN,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)C2CCCN2C)CC1.I
InChIInChI=1S/C18H32N6O2.HI/c1-5-8-19-18(20-14-16(25)21(2)3)24-12-10-23(11-13-24)17(26)15-7-6-9-22(15)4;/h5,15H,1,6-14H2,2-4H3,(H,19,20);1H
InChIKeyFCCVOENQPBMYSX-UHFFFAOYSA-N
MW492.41 g/mol
LogP0.06
Rot. Bonds5

About N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110047999) has the molecular formula C18H33IN6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110047999
Molecular FormulaC18H33IN6O2
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC NameN,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)C2CCCN2C)CC1.I
InChIInChI=1S/C18H32N6O2.HI/c1-5-8-19-18(20-14-16(25)21(2)3)24-12-10-23(11-13-24)17(26)15-7-6-9-22(15)4;/h5,15H,1,6-14H2,2-4H3,(H,19,20);1H
InChIKeyFCCVOENQPBMYSX-UHFFFAOYSA-N
XLogP0.06
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 110047999) is N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)C2CCCN2C)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is FCCVOENQPBMYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2.HI/c1-5-8-19-18(20-14-16(25)21(2)3)24-12-10-23(11-13-24)17(26)15-7-6-9-22(15)4;/h5,15H,1,6-14H2,2-4H3,(H,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110047999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).