(E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine

C16H27ClN4 — CID 163812877

IUPAC(E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine
SMILESCNC/C(=C\C(N)Cl)NC1C=CC(C2CCNCC2)=CC1
InChIInChI=1S/C16H27ClN4/c1-19-11-15(10-16(17)18)21-14-4-2-12(3-5-14)13-6-8-20-9-7-13/h2-4,10,13-14,16,19-21H,5-9,11,18H2,1H3/b15-10+
InChIKeyNOUCMRBHKPGNAF-XNTDXEJSSA-N
MW310.87 g/mol
LogP1.46
Rot. Bonds6

About (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine

(E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine (PubChem CID 163812877) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine.

Molecular Properties

Compound Name(E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine
PubChem CID163812877
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name(E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine
SMILESCNC/C(=C\C(N)Cl)NC1C=CC(C2CCNCC2)=CC1
InChIInChI=1S/C16H27ClN4/c1-19-11-15(10-16(17)18)21-14-4-2-12(3-5-14)13-6-8-20-9-7-13/h2-4,10,13-14,16,19-21H,5-9,11,18H2,1H3/b15-10+
InChIKeyNOUCMRBHKPGNAF-XNTDXEJSSA-N
XLogP1.46
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine?
The IUPAC name of (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine (CID 163812877) is (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine.
What is the SMILES notation for (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine?
The canonical SMILES for (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine is CNC/C(=C\C(N)Cl)NC1C=CC(C2CCNCC2)=CC1.
What is the InChIKey of (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine?
The InChIKey is NOUCMRBHKPGNAF-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-19-11-15(10-16(17)18)21-14-4-2-12(3-5-14)13-6-8-20-9-7-13/h2-4,10,13-14,16,19-21H,5-9,11,18H2,1H3/b15-10+.
What are the key properties of (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine?
(E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine has a molecular weight of 310.87 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-1-N-methyl-2-N-(4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)but-2-ene-1,2,4-triamine is sourced from PubChem (CID 163812877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).