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

C23H38N4 — CID 142154822

IUPACN-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine;ethane
SMILESC=N/C(C)=C1/C=C(CN(CCC)CCC)N/C1=N\CC1=CCCC=C1.CC
InChIInChI=1S/C21H32N4.C2H6/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;1-2/h8,10-11,14H,4-7,9,12-13,15-16H2,1-3H3,(H,23,24);1-2H3/b20-17-;
InChIKeySSOOPURLOYNTGJ-BZHDPTRRSA-N
MW370.59 g/mol
LogP5.27
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;ethane

N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine;ethane (PubChem CID 142154822) has the molecular formula C23H38N4 and a molecular weight of 370.59 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;ethane.

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;ethane
PubChem CID142154822
Molecular FormulaC23H38N4
Molecular Weight370.59 g/mol
Exact Mass370.31
IUPAC NameN-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine;ethane
SMILESC=N/C(C)=C1/C=C(CN(CCC)CCC)N/C1=N\CC1=CCCC=C1.CC
InChIInChI=1S/C21H32N4.C2H6/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;1-2/h8,10-11,14H,4-7,9,12-13,15-16H2,1-3H3,(H,23,24);1-2H3/b20-17-;
InChIKeySSOOPURLOYNTGJ-BZHDPTRRSA-N
XLogP5.27
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 55.27
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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Related Compounds

(E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide
CID 176521080
1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
CID 89231364
4-[(4E,5Z)-4-[amino-(methylideneamino)methylidene]-2-butyl-5-cyclohexa-2,4-dien-1-ylideneimidazol-1-yl]butan-1-amine
CID 126701293
N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide
CID 129180958
(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine
CID 139516116
N-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]propyl]-5,6-dihydro-3H-isoindol-1-amine
CID 141911172
ethane;(5E,6E)-4-N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-N-ethyl-6-ethylidene-5-prop-2-enylidene-2-N-propylpyrimidine-2,4-diamine;propane
CID 141966229
ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
CID 142814888
ethanamine;ethane;(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
CID 142874757
ethane;(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine;propan-2-amine
CID 142874760
ethane;(5E)-5-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-[(Z)-prop-1-enyl]-1H-imidazol-4-imine
CID 142874761
4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane
CID 143027018

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;ethane?
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;ethane (CID 142154822) is N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine;ethane.
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;ethane?
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;ethane is C=N/C(C)=C1/C=C(CN(CCC)CCC)N/C1=N\CC1=CCCC=C1.CC.
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;ethane?
The InChIKey is SSOOPURLOYNTGJ-BZHDPTRRSA-N. The full InChI is InChI=1S/C21H32N4.C2H6/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;1-2/h8,10-11,14H,4-7,9,12-13,15-16H2,1-3H3,(H,23,24);1-2H3/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;ethane?
N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine;ethane has a molecular weight of 370.59 g/mol, XLogP of 5.27, 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;ethane is sourced from PubChem (CID 142154822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).