N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine

C12H29IN5- — CID 163824055

IUPACN-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine
SMILESCNCCCN1CCN([I-]CNCCNC)CC1
InChIInChI=1S/C12H29IN5/c1-14-4-3-7-17-8-10-18(11-9-17)13-12-16-6-5-15-2/h14-16H,3-12H2,1-2H3/q-1
InChIKeyURQJHMGAYBESDD-UHFFFAOYSA-N
MW370.30 g/mol
LogP-4.02
Rot. Bonds10

About N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine

N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine (PubChem CID 163824055) has the molecular formula C12H29IN5- and a molecular weight of 370.30 g/mol. Its IUPAC name is N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine
PubChem CID163824055
Molecular FormulaC12H29IN5-
Molecular Weight370.30 g/mol
Exact Mass370.15
IUPAC NameN-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine
SMILESCNCCCN1CCN([I-]CNCCNC)CC1
InChIInChI=1S/C12H29IN5/c1-14-4-3-7-17-8-10-18(11-9-17)13-12-16-6-5-15-2/h14-16H,3-12H2,1-2H3/q-1
InChIKeyURQJHMGAYBESDD-UHFFFAOYSA-N
XLogP-4.02
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 5-4.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-(4-propylpiperazin-1-yl)propan-1-amine
CID 59478173
ethane;N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 143417391
3-[4-[3-(methylamino)propyl]piperazin-1-yl]propan-1-amine
CID 20647742
N-methyl-3-pyrrolidin-1-ylpropan-1-amine;molecular hydrogen
CID 143591105
3-(4-tert-butylpiperazin-1-yl)-N-methylpropan-1-amine
CID 61430977
N-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propan-1-amine
CID 62775254
ethane;methane;3-[4-[3-(methylamino)propyl]piperazin-1-yl]propan-1-amine
CID 165403738
3-(4-butylpiperazin-1-yl)-N-[3-(4-butylpiperazin-1-yl)propyl]propan-1-amine
CID 69028178
ethane;N-methyl-5-(4-methylpiperazin-1-yl)pentan-1-amine
CID 165116575
ethane;N-methyl-N'-[2-(4-methylpiperazin-1-yl)ethyl]ethane-1,2-diamine
CID 171070522
4-(azocan-1-yl)-N-methylbutan-1-amine
CID 60841178
3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen
CID 142021934

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine (CID 163824055) is N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine is CNCCCN1CCN([I-]CNCCNC)CC1.
What is the InChIKey of N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine?
The InChIKey is URQJHMGAYBESDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29IN5/c1-14-4-3-7-17-8-10-18(11-9-17)13-12-16-6-5-15-2/h14-16H,3-12H2,1-2H3/q-1.
What are the key properties of N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine?
N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine has a molecular weight of 370.30 g/mol, XLogP of -4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[4-[3-(methylamino)propyl]piperazin-1-yl]iodanuidylmethyl]ethane-1,2-diamine is sourced from PubChem (CID 163824055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).