methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide

C34H42N8O2 — CID 143663410

IUPACmethanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide
SMILESCCC/N=C/N.CN.Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(C#N)c3)n4CC=O)CC2C)c1
InChIInChI=1S/C29H27N5O2.C4H10N2.CH5N/c1-20-5-3-8-25(15-20)33-12-11-32(19-21(33)2)29(36)24-9-10-27-26(17-24)31-28(34(27)13-14-35)23-7-4-6-22(16-23)18-30;1-2-3-6-4-5;1-2/h3-10,14-17,21H,11-13,19H2,1-2H3;4H,2-3H2,1H3,(H2,5,6);2H2,1H3
InChIKeyZBKNCVKZXUTJFA-UHFFFAOYSA-N
MW594.76 g/mol
LogP4.39
Rot. Bonds7

About methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide

methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide (PubChem CID 143663410) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide.

Molecular Properties

Compound Namemethanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide
PubChem CID143663410
Molecular FormulaC34H42N8O2
Molecular Weight594.76 g/mol
Exact Mass594.34
IUPAC Namemethanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide
SMILESCCC/N=C/N.CN.Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(C#N)c3)n4CC=O)CC2C)c1
InChIInChI=1S/C29H27N5O2.C4H10N2.CH5N/c1-20-5-3-8-25(15-20)33-12-11-32(19-21(33)2)29(36)24-9-10-27-26(17-24)31-28(34(27)13-14-35)23-7-4-6-22(16-23)18-30;1-2-3-6-4-5;1-2/h3-10,14-17,21H,11-13,19H2,1-2H3;4H,2-3H2,1H3,(H2,5,6);2H2,1H3
InChIKeyZBKNCVKZXUTJFA-UHFFFAOYSA-N
XLogP4.39
TPSA146.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine
CID 89260326
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846533
[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53037672
N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 50943508
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
CID 143663458

Frequently Asked Questions

What is the IUPAC name of methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide?
The IUPAC name of methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide (CID 143663410) is methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide.
What is the SMILES notation for methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide?
The canonical SMILES for methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide is CCC/N=C/N.CN.Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(C#N)c3)n4CC=O)CC2C)c1.
What is the InChIKey of methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide?
The InChIKey is ZBKNCVKZXUTJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2.C4H10N2.CH5N/c1-20-5-3-8-25(15-20)33-12-11-32(19-21(33)2)29(36)24-9-10-27-26(17-24)31-28(34(27)13-14-35)23-7-4-6-22(16-23)18-30;1-2-3-6-4-5;1-2/h3-10,14-17,21H,11-13,19H2,1-2H3;4H,2-3H2,1H3,(H2,5,6);2H2,1H3.
What are the key properties of methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide?
methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide has a molecular weight of 594.76 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide is sourced from PubChem (CID 143663410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).