N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine

C21H32N4 — CID 142154823

IUPACN-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine
SMILESC=N/C(C)=C1/C=C(CN(CCC)CCC)N/C1=N\CC1=CCCC=C1
InChIInChI=1S/C21H32N4/c1-5-12-25(13-6-2)16-19-14-20(17(3)22-4)21(24-19)23-15-18-10-8-7-9-11-18/h8,10-11,14H,4-7,9,12-13,15-16H2,1-3H3,(H,23,24)/b20-17-
InChIKeyWNCHKLCATVHICH-JZJYNLBNSA-N
MW340.52 g/mol
LogP4.24
Rot. Bonds9

About N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine

N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine (PubChem CID 142154823) has the molecular formula C21H32N4 and a molecular weight of 340.52 g/mol. Its IUPAC name is N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine
PubChem CID142154823
Molecular FormulaC21H32N4
Molecular Weight340.52 g/mol
Exact Mass340.26
IUPAC NameN-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine
SMILESC=N/C(C)=C1/C=C(CN(CCC)CCC)N/C1=N\CC1=CCCC=C1
InChIInChI=1S/C21H32N4/c1-5-12-25(13-6-2)16-19-14-20(17(3)22-4)21(24-19)23-15-18-10-8-7-9-11-18/h8,10-11,14H,4-7,9,12-13,15-16H2,1-3H3,(H,23,24)/b20-17-
InChIKeyWNCHKLCATVHICH-JZJYNLBNSA-N
XLogP4.24
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine (CID 142154823) is N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine is C=N/C(C)=C1/C=C(CN(CCC)CCC)N/C1=N\CC1=CCCC=C1.
What is the InChIKey of N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine?
The InChIKey is WNCHKLCATVHICH-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H32N4/c1-5-12-25(13-6-2)16-19-14-20(17(3)22-4)21(24-19)23-15-18-10-8-7-9-11-18/h8,10-11,14H,4-7,9,12-13,15-16H2,1-3H3,(H,23,24)/b20-17-.
What are the key properties of N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine?
N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine has a molecular weight of 340.52 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 142154823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).