(3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine

C30H48N6 — CID 177212346

IUPAC(3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine
SMILESC=N/C=C1/C(c2ccc(CN3CCNCC3)cc2)=CN(C2CCCCC2)/C1=N\CC(CC)CC.CN
InChIInChI=1S/C29H43N5.CH5N/c1-4-23(5-2)19-32-29-27(20-30-3)28(22-34(29)26-9-7-6-8-10-26)25-13-11-24(12-14-25)21-33-17-15-31-16-18-33;1-2/h11-14,20,22-23,26,31H,3-10,15-19,21H2,1-2H3;2H2,1H3/b27-20-,32-29-;
InChIKeyPXGFMPHTHMGWOO-ZMDSANPSSA-N
MW492.76 g/mol
LogP5.08
Rot. Bonds9

About (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine

(3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine (PubChem CID 177212346) has the molecular formula C30H48N6 and a molecular weight of 492.76 g/mol. Its IUPAC name is (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine.

Molecular Properties

Compound Name(3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine
PubChem CID177212346
Molecular FormulaC30H48N6
Molecular Weight492.76 g/mol
Exact Mass492.39
IUPAC Name(3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine
SMILESC=N/C=C1/C(c2ccc(CN3CCNCC3)cc2)=CN(C2CCCCC2)/C1=N\CC(CC)CC.CN
InChIInChI=1S/C29H43N5.CH5N/c1-4-23(5-2)19-32-29-27(20-30-3)28(22-34(29)26-9-7-6-8-10-26)25-13-11-24(12-14-25)21-33-17-15-31-16-18-33;1-2/h11-14,20,22-23,26,31H,3-10,15-19,21H2,1-2H3;2H2,1H3/b27-20-,32-29-;
InChIKeyPXGFMPHTHMGWOO-ZMDSANPSSA-N
XLogP5.08
TPSA69.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 177212223
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
1-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 82264824
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-pyrrolidin-2-ylphenyl)methyl]piperazine
CID 117366264
1-[(4-cyclopropylsulfanylphenyl)methyl]piperazine
CID 117374711
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[[4-(4-methylcyclohexyl)phenyl]methyl]piperazine
CID 117434167

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine?
The IUPAC name of (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine (CID 177212346) is (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine.
What is the SMILES notation for (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine?
The canonical SMILES for (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine is C=N/C=C1/C(c2ccc(CN3CCNCC3)cc2)=CN(C2CCCCC2)/C1=N\CC(CC)CC.CN.
What is the InChIKey of (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine?
The InChIKey is PXGFMPHTHMGWOO-ZMDSANPSSA-N. The full InChI is InChI=1S/C29H43N5.CH5N/c1-4-23(5-2)19-32-29-27(20-30-3)28(22-34(29)26-9-7-6-8-10-26)25-13-11-24(12-14-25)21-33-17-15-31-16-18-33;1-2/h11-14,20,22-23,26,31H,3-10,15-19,21H2,1-2H3;2H2,1H3/b27-20-,32-29-;.
What are the key properties of (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine?
(3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine has a molecular weight of 492.76 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-cyclohexyl-N-(2-ethylbutyl)-3-[(methylideneamino)methylidene]-4-[4-(piperazin-1-ylmethyl)phenyl]pyrrol-2-imine;methanamine is sourced from PubChem (CID 177212346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).