N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine

C20H36N4 — CID 123184309

IUPACN'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
SMILESCCC(=CC1=CC=CCC1NCCN)CNCC1CCN(C)CC1
InChIInChI=1S/C20H36N4/c1-3-17(15-22-16-18-8-12-24(2)13-9-18)14-19-6-4-5-7-20(19)23-11-10-21/h4-6,14,18,20,22-23H,3,7-13,15-16,21H2,1-2H3
InChIKeyFASZCSFUOLYKNR-UHFFFAOYSA-N
MW332.54 g/mol
LogP2.06
Rot. Bonds9

About N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine

N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine (PubChem CID 123184309) has the molecular formula C20H36N4 and a molecular weight of 332.54 g/mol. Its IUPAC name is N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
PubChem CID123184309
Molecular FormulaC20H36N4
Molecular Weight332.54 g/mol
Exact Mass332.29
IUPAC NameN'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
SMILESCCC(=CC1=CC=CCC1NCCN)CNCC1CCN(C)CC1
InChIInChI=1S/C20H36N4/c1-3-17(15-22-16-18-8-12-24(2)13-9-18)14-19-6-4-5-7-20(19)23-11-10-21/h4-6,14,18,20,22-23H,3,7-13,15-16,21H2,1-2H3
InChIKeyFASZCSFUOLYKNR-UHFFFAOYSA-N
XLogP2.06
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine (CID 123184309) is N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine is CCC(=CC1=CC=CCC1NCCN)CNCC1CCN(C)CC1.
What is the InChIKey of N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
The InChIKey is FASZCSFUOLYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4/c1-3-17(15-22-16-18-8-12-24(2)13-9-18)14-19-6-4-5-7-20(19)23-11-10-21/h4-6,14,18,20,22-23H,3,7-13,15-16,21H2,1-2H3.
What are the key properties of N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine has a molecular weight of 332.54 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine is sourced from PubChem (CID 123184309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).